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

C155H184F6N18O29 — CID 160812514

About 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

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 (PubChem CID 160812514) has the molecular formula C155H184F6N18O29 and a molecular weight of 2877.26 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 160812514
• Molecular Formula: C155H184F6N18O29
• Molecular Weight: 2877.26 g/mol
• Exact Mass: 2875.34
• IUPAC Name: 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
• SMILES: 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)c2ccc(/C=C(\C#N)C(=O)OCC)c(C(F)(F)F)c2)cc1C(F)(F)F.[C-]#[N+]/C(=C\c1ccc(N(C)COCC(OCN(C)c2ccc(/C=C(\C#N)C(=O)OCC)cc2)C(OCN(C)c2ccc(/C=C(\C#N)C(=O)OCC)cc2)C(COCN(C)c2ccc(/C=C(\[N+]#[C-])C(=O)OCC)cc2)OCN(C)c2ccc(/C=C(\C#N)C(=O)OCC)cc2)cc1)C(=O)OCC
• InChI: InChI=1S/C75H82N10O15.C42H58N4O10.C38H44F6N4O4/c1-13-93-71(86)58(43-76)38-53-18-28-63(29-19-53)83(10)50-98-68(46-91-48-81(8)61-34-24-56(25-35-61)41-66(79-6)74(89)96-16-4)70(100-52-85(12)65-32-22-55(23-33-65)40-60(45-78)73(88)95-15-3)69(99-51-84(11)64-30-20-54(21-31-64)39-59(44-77)72(87)94-14-2)47-92-49-82(9)62-36-26-57(27-37-62)42-67(80-7)75(90)97-17-5;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/h18-42,68-70H,13-17,46-52H2,1-5,8-12H3;23-28H,9-22H2,1-8H3;15-18,21-24H,5-14,19-20H2,1-4H3/b58-38+,59-39+,60-40+,66-41-,67-42-;31-23+,32-24+;29-21+,30-22+
• InChIKey: SEMDOHHWYIVHMJ-XAEBNYLTSA-N
• XLogP: 26.67
• TPSA: 542.64 Ų
• H-Bond Acceptors: 45
• Rotatable Bonds: 85
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2877.26
LogP ≤ 5	26.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	45

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is 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)c2ccc(/C=C(\C#N)C(=O)OCC)c(C(F)(F)F)c2)cc1C(F)(F)F.[C-]#[N+]/C(=C\c1ccc(N(C)COCC(OCN(C)c2ccc(/C=C(\C#N)C(=O)OCC)cc2)C(OCN(C)c2ccc(/C=C(\C#N)C(=O)OCC)cc2)C(COCN(C)c2ccc(/C=C(\[N+]#[C-])C(=O)OCC)cc2)OCN(C)c2ccc(/C=C(\C#N)C(=O)OCC)cc2)cc1)C(=O)OCC.

What is the InChIKey of 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?

The InChIKey is SEMDOHHWYIVHMJ-XAEBNYLTSA-N. The full InChI is InChI=1S/C75H82N10O15.C42H58N4O10.C38H44F6N4O4/c1-13-93-71(86)58(43-76)38-53-18-28-63(29-19-53)83(10)50-98-68(46-91-48-81(8)61-34-24-56(25-35-61)41-66(79-6)74(89)96-16-4)70(100-52-85(12)65-32-22-55(23-33-65)40-60(45-78)73(88)95-15-3)69(99-51-84(11)64-30-20-54(21-31-64)39-59(44-77)72(87)94-14-2)47-92-49-82(9)62-36-26-57(27-37-62)42-67(80-7)75(90)97-17-5;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/h18-42,68-70H,13-17,46-52H2,1-5,8-12H3;23-28H,9-22H2,1-8H3;15-18,21-24H,5-14,19-20H2,1-4H3/b58-38+,59-39+,60-40+,66-41-,67-42-;31-23+,32-24+;29-21+,30-22+.

What are the key properties of 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?

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 has a molecular weight of 2877.26 g/mol, XLogP of 26.67, 85 rotatable bonds, 0 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 160812514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).