ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate

C166H181Br2ClF28N16O22 — CID 162169069

IUPACethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
SMILESCCN(CCCCCCCCN(CC)c1c(F)cc(/C=C(\C#N)C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)cc1F)c1cc(F)c(/C=C(\C#N)C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(F)c1.CCOC(=O)/C(C#N)=C/c1c(OCC)cc(N(CC)CCOCCOCCN(CC)c2cc(OCC)c(/C=C(\C#N)C(=O)OCC)c(OCC)c2)cc1OCC.CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCCCCCCN(CC)c2cc(Br)c(/C=C(\C#N)C(=O)OCC)c(Br)c2)cc1Cl.CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCCCCCCN(CC)c2ccc(/C=C(\C#N)C(=O)OCC)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C50H36F22N4O4.C42H58N4O10.C38H44F6N4O4.C36H43Br2ClN4O4/c1-3-75(30-21-36(51)31(37(52)22-30)16-27(24-74)44(78)80-42-34(49(67,68)69)19-29(46(58,59)60)20-35(42)50(70,71)72)11-9-7-5-6-8-10-12-76(4-2)40-38(53)14-25(15-39(40)54)13-26(23-73)43(77)79-41-32(47(61,62)63)17-28(45(55,56)57)18-33(41)48(64,65)66;1-9-45(33-25-37(51-11-3)35(38(26-33)52-12-4)23-31(29-43)41(47)55-15-7)17-19-49-21-22-50-20-18-46(10-2)34-27-39(53-13-5)36(40(28-34)54-14-6)24-32(30-44)42(48)56-16-8;1-5-47(31-17-15-27(33(23-31)37(39,40)41)21-29(25-45)35(49)51-7-3)19-13-11-9-10-12-14-20-48(6-2)32-18-16-28(34(24-32)38(42,43)44)22-30(26-46)36(50)52-8-4;1-5-42(29-16-15-26(34(39)23-29)19-27(24-40)35(44)46-7-3)17-13-11-9-10-12-14-18-43(6-2)30-21-32(37)31(33(38)22-30)20-28(25-41)36(45)47-8-4/h13-22H,3-12H2,1-2H3;23-28H,9-22H2,1-8H3;15-18,21-24H,5-14,19-20H2,1-4H3;15-16,19-23H,5-14,17-18H2,1-4H3/b26-13+,27-16+;31-23+,32-24+;29-21+,30-22+;27-19+,28-20+
InChIKeyZNNQEHFHBPBNBS-LBFHQRFKSA-N
MW3479.57 g/mol
LogP41.54
Rot. Bonds84

About ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate

ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate (PubChem CID 162169069) has the molecular formula C166H181Br2ClF28N16O22 and a molecular weight of 3479.57 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
PubChem CID162169069
Molecular FormulaC166H181Br2ClF28N16O22
Molecular Weight3479.57 g/mol
Exact Mass3475.11
IUPAC Nameethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
SMILESCCN(CCCCCCCCN(CC)c1c(F)cc(/C=C(\C#N)C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)cc1F)c1cc(F)c(/C=C(\C#N)C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(F)c1.CCOC(=O)/C(C#N)=C/c1c(OCC)cc(N(CC)CCOCCOCCN(CC)c2cc(OCC)c(/C=C(\C#N)C(=O)OCC)c(OCC)c2)cc1OCC.CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCCCCCCN(CC)c2cc(Br)c(/C=C(\C#N)C(=O)OCC)c(Br)c2)cc1Cl.CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCCCCCCN(CC)c2ccc(/C=C(\C#N)C(=O)OCC)c(C(F)(F)F)c2)cc1C(F)(F)F
InChIInChI=1S/C50H36F22N4O4.C42H58N4O10.C38H44F6N4O4.C36H43Br2ClN4O4/c1-3-75(30-21-36(51)31(37(52)22-30)16-27(24-74)44(78)80-42-34(49(67,68)69)19-29(46(58,59)60)20-35(42)50(70,71)72)11-9-7-5-6-8-10-12-76(4-2)40-38(53)14-25(15-39(40)54)13-26(23-73)43(77)79-41-32(47(61,62)63)17-28(45(55,56)57)18-33(41)48(64,65)66;1-9-45(33-25-37(51-11-3)35(38(26-33)52-12-4)23-31(29-43)41(47)55-15-7)17-19-49-21-22-50-20-18-46(10-2)34-27-39(53-13-5)36(40(28-34)54-14-6)24-32(30-44)42(48)56-16-8;1-5-47(31-17-15-27(33(23-31)37(39,40)41)21-29(25-45)35(49)51-7-3)19-13-11-9-10-12-14-20-48(6-2)32-18-16-28(34(24-32)38(42,43)44)22-30(26-46)36(50)52-8-4;1-5-42(29-16-15-26(34(39)23-29)19-27(24-40)35(44)46-7-3)17-13-11-9-10-12-14-18-43(6-2)30-21-32(37)31(33(38)22-30)20-28(25-41)36(45)47-8-4/h13-22H,3-12H2,1-2H3;23-28H,9-22H2,1-8H3;15-18,21-24H,5-14,19-20H2,1-4H3;15-16,19-23H,5-14,17-18H2,1-4H3/b26-13+,27-16+;31-23+,32-24+;29-21+,30-22+;27-19+,28-20+
InChIKeyZNNQEHFHBPBNBS-LBFHQRFKSA-N
XLogP41.54
TPSA482.02 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds84
Heavy Atoms235
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003479.57
LogP ≤ 541.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-3-[4-[[3,4-bis[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-1,5-bis[[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]pentan-2-yl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate
CID 160812514
2-prop-2-enoyloxyethyl 2-cyano-3-[4-[8-[4-[2-cyano-3-oxo-3-(2-prop-2-enoyloxyethoxy)prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate
CID 123596308
ethyl 3-[2-bromo-6-(trifluoromethyl)phenyl]-2-cyanoprop-2-enoate
CID 175097936
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 134366532
ethyl 3-[3-bromo-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enoate
CID 5128850
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
CID 75848451
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2,4-dichlorobenzoate
CID 1193379
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 46224176
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-ethoxyphenyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 19176460
(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
CID 5356197

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate (CID 162169069) is ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate is CCN(CCCCCCCCN(CC)c1c(F)cc(/C=C(\C#N)C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)cc1F)c1cc(F)c(/C=C(\C#N)C(=O)Oc2c(C(F)(F)F)cc(C(F)(F)F)cc2C(F)(F)F)c(F)c1.CCOC(=O)/C(C#N)=C/c1c(OCC)cc(N(CC)CCOCCOCCN(CC)c2cc(OCC)c(/C=C(\C#N)C(=O)OCC)c(OCC)c2)cc1OCC.CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCCCCCCN(CC)c2cc(Br)c(/C=C(\C#N)C(=O)OCC)c(Br)c2)cc1Cl.CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCCCCCCCN(CC)c2ccc(/C=C(\C#N)C(=O)OCC)c(C(F)(F)F)c2)cc1C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
The InChIKey is ZNNQEHFHBPBNBS-LBFHQRFKSA-N. The full InChI is InChI=1S/C50H36F22N4O4.C42H58N4O10.C38H44F6N4O4.C36H43Br2ClN4O4/c1-3-75(30-21-36(51)31(37(52)22-30)16-27(24-74)44(78)80-42-34(49(67,68)69)19-29(46(58,59)60)20-35(42)50(70,71)72)11-9-7-5-6-8-10-12-76(4-2)40-38(53)14-25(15-39(40)54)13-26(23-73)43(77)79-41-32(47(61,62)63)17-28(45(55,56)57)18-33(41)48(64,65)66;1-9-45(33-25-37(51-11-3)35(38(26-33)52-12-4)23-31(29-43)41(47)55-15-7)17-19-49-21-22-50-20-18-46(10-2)34-27-39(53-13-5)36(40(28-34)54-14-6)24-32(30-44)42(48)56-16-8;1-5-47(31-17-15-27(33(23-31)37(39,40)41)21-29(25-45)35(49)51-7-3)19-13-11-9-10-12-14-20-48(6-2)32-18-16-28(34(24-32)38(42,43)44)22-30(26-46)36(50)52-8-4;1-5-42(29-16-15-26(34(39)23-29)19-27(24-40)35(44)46-7-3)17-13-11-9-10-12-14-18-43(6-2)30-21-32(37)31(33(38)22-30)20-28(25-41)36(45)47-8-4/h13-22H,3-12H2,1-2H3;23-28H,9-22H2,1-8H3;15-18,21-24H,5-14,19-20H2,1-4H3;15-16,19-23H,5-14,17-18H2,1-4H3/b26-13+,27-16+;31-23+,32-24+;29-21+,30-22+;27-19+,28-20+.
What are the key properties of ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate has a molecular weight of 3479.57 g/mol, XLogP of 41.54, 84 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-chloro-4-[8-[3,5-dibromo-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]octyl-ethylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (E)-2-cyano-3-[4-[2-[2-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3,5-diethoxy-N-ethylanilino]ethoxy]ethoxy]ethyl-ethylamino]-2,6-diethoxyphenyl]prop-2-enoate;ethyl (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethyl-3-(trifluoromethyl)anilino]octyl-ethylamino]-2-(trifluoromethyl)phenyl]prop-2-enoate;[2,4,6-tris(trifluoromethyl)phenyl] (E)-2-cyano-3-[4-[8-[4-[(E)-2-cyano-3-oxo-3-[2,4,6-tris(trifluoromethyl)phenoxy]prop-1-enyl]-N-ethyl-3,5-difluoroanilino]octyl-ethylamino]-3,5-difluorophenyl]prop-2-enoate is sourced from PubChem (CID 162169069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).