ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate

C150H160N20O31 — CID 158973993

IUPACethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C/c1ccc(N(C)COC2C(OCN(C)c3ccc(/C=C(/C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)CC(ON(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C2OCN(C)c2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1)C(=O)OCC.[C-]#[N+]/C(=C/c1ccc(N(C)COC2OC(OCN(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(/C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(/[N+]#[C-])C(=O)OCC)cc3)C2OCN(C)c2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C75H80N10O16.C75H80N10O15/c1-13-91-69(86)56(43-76)38-51-18-28-59(29-19-51)82(9)47-97-67-66(96-46-81(8)61-34-24-54(25-35-61)41-64(79-6)72(89)94-16-4)68(98-48-83(10)60-30-20-52(21-31-60)39-57(44-77)70(87)92-14-2)75(100-50-85(12)63-36-26-55(27-37-63)42-65(80-7)73(90)95-17-5)101-74(67)99-49-84(11)62-32-22-53(23-33-62)40-58(45-78)71(88)93-15-3;1-12-91-71(86)56(43-76)37-51-17-27-60(28-18-51)81(7)47-96-66-42-67(100-85(11)64-35-25-54(26-36-64)40-59(46-79)74(89)94-15-4)69(98-49-83(9)62-31-21-53(22-32-62)39-58(45-78)73(88)93-14-3)70(99-50-84(10)63-33-23-55(24-34-63)41-65(80-6)75(90)95-16-5)68(66)97-48-82(8)61-29-19-52(20-30-61)38-57(44-77)72(87)92-13-2/h18-42,66-68,74-75H,13-17,46-50H2,1-5,8-12H3;17-41,66-70H,12-16,42,47-50H2,1-5,7-11H3/b56-38-,57-39-,58-40+,64-41+,65-42+;56-37+,57-38-,58-39-,59-40+,65-41+
InChIKeyJODQKVQOXIRTMK-MQIRIQBXSA-N
MW2739.04 g/mol
LogP20.83
Rot. Bonds69

About ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate (PubChem CID 158973993) has the molecular formula C150H160N20O31 and a molecular weight of 2739.04 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate
PubChem CID158973993
Molecular FormulaC150H160N20O31
Molecular Weight2739.04 g/mol
Exact Mass2737.16
IUPAC Nameethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate
SMILES[C-]#[N+]/C(=C/c1ccc(N(C)COC2C(OCN(C)c3ccc(/C=C(/C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)CC(ON(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C2OCN(C)c2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1)C(=O)OCC.[C-]#[N+]/C(=C/c1ccc(N(C)COC2OC(OCN(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(/C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(/[N+]#[C-])C(=O)OCC)cc3)C2OCN(C)c2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1)C(=O)OCC
InChIInChI=1S/C75H80N10O16.C75H80N10O15/c1-13-91-69(86)56(43-76)38-51-18-28-59(29-19-51)82(9)47-97-67-66(96-46-81(8)61-34-24-54(25-35-61)41-64(79-6)72(89)94-16-4)68(98-48-83(10)60-30-20-52(21-31-60)39-57(44-77)70(87)92-14-2)75(100-50-85(12)63-36-26-55(27-37-63)42-65(80-7)73(90)95-17-5)101-74(67)99-49-84(11)62-32-22-53(23-33-62)40-58(45-78)71(88)93-15-3;1-12-91-71(86)56(43-76)37-51-17-27-60(28-18-51)81(7)47-96-66-42-67(100-85(11)64-35-25-54(26-36-64)40-59(46-79)74(89)94-15-4)69(98-49-83(9)62-31-21-53(22-32-62)39-58(45-78)73(88)93-14-3)70(99-50-84(10)63-33-23-55(24-34-63)41-65(80-6)75(90)95-16-5)68(66)97-48-82(8)61-29-19-52(20-30-61)38-57(44-77)72(87)92-13-2/h18-42,66-68,74-75H,13-17,46-50H2,1-5,8-12H3;17-41,66-70H,12-16,42,47-50H2,1-5,7-11H3/b56-38-,57-39-,58-40+,64-41+,65-42+;56-37+,57-38-,58-39-,59-40+,65-41+
InChIKeyJODQKVQOXIRTMK-MQIRIQBXSA-N
XLogP20.83
TPSA576.54 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds69
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002739.04
LogP ≤ 520.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (E)-2-cyano-3-[4-[2-[3-[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]-5-[2-[4-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-ethylanilino]ethyl]cyclohexyl]ethyl-ethylamino]phenyl]prop-2-enoate
CID 123969468
[2-[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxymethyl]-3-[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxy-2-[[(Z)-3-[4-(diethylamino)phenyl]-2-isocyanoprop-2-enoyl]oxymethyl]propyl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 123483711
ethyl 2-cyano-3-[4-[4-[[4-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]phenyl]methyl]-N-methylanilino]phenyl]prop-2-enoate
CID 123805797
ethyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 728728
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
ethyl (Z)-2-cyano-3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]prop-2-enoate
CID 20702930
ethyl 2-cyano-3-[4-[2-[4-[[4-[2-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-methylanilino]ethoxy]phenyl]methyl]phenoxy]ethyl-methylamino]phenyl]prop-2-enoate
CID 123404577
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
ethyl 2-cyano-3-[4-[[4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-N-(hydroxymethyl)anilino]methyl]phenyl]methyl-(hydroxymethyl)amino]phenyl]prop-2-enoate
CID 123772182
[2-[(E)-3-cyano-4-[4-(diethylamino)phenyl]-2-oxobut-3-enoxy]-3,5,6-tris[[(E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoyl]oxy]oxan-4-yl] (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 89409486
ethyl (E)-2-cyano-3-[4-[[2-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]anilino]-2-oxoacetyl]amino]phenyl]prop-2-enoate
CID 6304333
ethyl (Z)-2-cyano-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 6388784

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate (CID 158973993) is ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate is [C-]#[N+]/C(=C/c1ccc(N(C)COC2C(OCN(C)c3ccc(/C=C(/C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)CC(ON(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C2OCN(C)c2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1)C(=O)OCC.[C-]#[N+]/C(=C/c1ccc(N(C)COC2OC(OCN(C)c3ccc(/C=C(\C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(/C#N)C(=O)OCC)cc3)C(OCN(C)c3ccc(/C=C(/[N+]#[C-])C(=O)OCC)cc3)C2OCN(C)c2ccc(/C=C(/C#N)C(=O)OCC)cc2)cc1)C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate?
The InChIKey is JODQKVQOXIRTMK-MQIRIQBXSA-N. The full InChI is InChI=1S/C75H80N10O16.C75H80N10O15/c1-13-91-69(86)56(43-76)38-51-18-28-59(29-19-51)82(9)47-97-67-66(96-46-81(8)61-34-24-54(25-35-61)41-64(79-6)72(89)94-16-4)68(98-48-83(10)60-30-20-52(21-31-60)39-57(44-77)70(87)92-14-2)75(100-50-85(12)63-36-26-55(27-37-63)42-65(80-7)73(90)95-17-5)101-74(67)99-49-84(11)62-32-22-53(23-33-62)40-58(45-78)71(88)93-15-3;1-12-91-71(86)56(43-76)37-51-17-27-60(28-18-51)81(7)47-96-66-42-67(100-85(11)64-35-25-54(26-36-64)40-59(46-79)74(89)94-15-4)69(98-49-83(9)62-31-21-53(22-32-62)39-58(45-78)73(88)93-14-3)70(99-50-84(10)63-33-23-55(24-34-63)41-65(80-6)75(90)95-16-5)68(66)97-48-82(8)61-29-19-52(20-30-61)38-57(44-77)72(87)92-13-2/h18-42,66-68,74-75H,13-17,46-50H2,1-5,8-12H3;17-41,66-70H,12-16,42,47-50H2,1-5,7-11H3/b56-38-,57-39-,58-40+,64-41+,65-42+;56-37+,57-38-,58-39-,59-40+,65-41+.
What are the key properties of ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate has a molecular weight of 2739.04 g/mol, XLogP of 20.83, 69 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2,4-bis[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-5-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]oxy-3-[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]cyclohexyl]oxymethyl-methylamino]phenyl]-2-cyanoprop-2-enoate;ethyl (Z)-2-cyano-3-[4-[[5-[[4-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-2-[[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-N-methylanilino]methoxy]-4,6-bis[[4-[(E)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-N-methylanilino]methoxy]oxan-3-yl]oxymethyl-methylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 158973993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).