1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate

C103H92N4O25 — CID 177412066

IUPAC1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate
SMILESCN(CCOC(=O)CCCCC(=O)Oc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1)c1ccc(/C=C/C2=C(CCOC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc5ccc(=O)oc5c4)cc3)/C(=C\C=C\C3=C(C#N)C(=C(C#N)C#N)OC3(C)CCCCOC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc5ccc(=O)oc5c4)cc3)CC(C)(C)C2)cc1
InChIInChI=1S/C103H92N4O25/c1-102(2)61-73(14-13-15-85-84(65-106)98(75(63-104)64-105)132-103(85,3)53-11-12-55-120-89(108)16-5-8-19-92(111)123-77-40-29-70(30-41-77)99(117)126-80-46-26-67-35-49-95(114)129-86(67)58-80)83(52-56-121-90(109)17-6-9-20-93(112)124-78-42-31-71(32-43-78)100(118)127-81-47-27-68-36-50-96(115)130-87(68)59-81)74(62-102)25-22-66-23-38-76(39-24-66)107(4)54-57-122-91(110)18-7-10-21-94(113)125-79-44-33-72(34-45-79)101(119)128-82-48-28-69-37-51-97(116)131-88(69)60-82/h13-15,22-51,58-60H,5-12,16-21,52-57,61-62H2,1-4H3/b15-13+,25-22+,73-14-
InChIKeyGFZAFYDQUZAPTB-XHRWKNFLSA-N
MW1785.87 g/mol
LogP18.31
Rot. Bonds40

About 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate

1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate (PubChem CID 177412066) has the molecular formula C103H92N4O25 and a molecular weight of 1785.87 g/mol. Its IUPAC name is 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate.

Molecular Properties

Compound Name1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate
PubChem CID177412066
Molecular FormulaC103H92N4O25
Molecular Weight1785.87 g/mol
Exact Mass1784.61
IUPAC Name1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate
SMILESCN(CCOC(=O)CCCCC(=O)Oc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1)c1ccc(/C=C/C2=C(CCOC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc5ccc(=O)oc5c4)cc3)/C(=C\C=C\C3=C(C#N)C(=C(C#N)C#N)OC3(C)CCCCOC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc5ccc(=O)oc5c4)cc3)CC(C)(C)C2)cc1
InChIInChI=1S/C103H92N4O25/c1-102(2)61-73(14-13-15-85-84(65-106)98(75(63-104)64-105)132-103(85,3)53-11-12-55-120-89(108)16-5-8-19-92(111)123-77-40-29-70(30-41-77)99(117)126-80-46-26-67-35-49-95(114)129-86(67)58-80)83(52-56-121-90(109)17-6-9-20-93(112)124-78-42-31-71(32-43-78)100(118)127-81-47-27-68-36-50-96(115)130-87(68)59-81)74(62-102)25-22-66-23-38-76(39-24-66)107(4)54-57-122-91(110)18-7-10-21-94(113)125-79-44-33-72(34-45-79)101(119)128-82-48-28-69-37-51-97(116)131-88(69)60-82/h13-15,22-51,58-60H,5-12,16-21,52-57,61-62H2,1-4H3/b15-13+,25-22+,73-14-
InChIKeyGFZAFYDQUZAPTB-XHRWKNFLSA-N
XLogP18.31
TPSA411.17 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001785.87
LogP ≤ 518.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

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': 'cumarine', 'substructure': 'N/A'}

Analyze 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate with MolForge

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Related Compounds

2-[6-[4-[(E)-2-[(3Z)-3-[(E)-3-[2-[3-[3,5-bis[[4-(1,2,2-trifluoroethenoxy)phenyl]methoxy]benzoyl]oxypropyl]-4-cyano-5-(dicyanomethylidene)-2-methylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-ethylanilino]hexoxycarbonyl]benzoic acid
CID 101218552
2-[4-[4-[(E)-2-[(3E)-2-[2-(3-anthracen-9-ylpropanoyloxy)ethylsulfanyl]-3-[(E)-3-[(5E)-5-(1-cyanoethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-(4-methoxyphenyl)anilino]-N-ethylanilino]ethyl 3-anthracen-9-ylpropanoate;2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate
CID 165034521
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
2-[4-[4-[(E)-2-[(3E)-3-[(E)-3-[5-(dicyanomethylidene)-4-isocyano-2-methyl-2-phenylfuran-3-yl]prop-2-enylidene]-2-[2-[3,5-di(prop-2-enoyloxy)benzoyl]oxyethylsulfanyl]-5,5-dimethylcyclohexen-1-yl]ethenyl]-N-[4-(dimethylamino)phenyl]anilino]-N-ethylanilino]ethyl 3,5-di(prop-2-enoyloxy)benzoate
CID 165034522
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
CID 102089826
[4-[6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(5-prop-2-enoyloxypentanoyloxy)naphthalene-2-carboxylate
CID 118244601
2-[4-[(E,3E)-3-[3-[(E)-2-[4-[2-[tert-butyl(dimethyl)silyl]ethyl-ethylamino]phenyl]ethenyl]-2-butylsulfanyl-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-3-cyano-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 102395134
(2-oxochromen-6-yl) 4-(4-methoxybutoxy)benzoate
CID 102494277
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 168849134

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate?
The IUPAC name of 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate (CID 177412066) is 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate.
What is the SMILES notation for 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate?
The canonical SMILES for 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate is CN(CCOC(=O)CCCCC(=O)Oc1ccc(C(=O)Oc2ccc3ccc(=O)oc3c2)cc1)c1ccc(/C=C/C2=C(CCOC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc5ccc(=O)oc5c4)cc3)/C(=C\C=C\C3=C(C#N)C(=C(C#N)C#N)OC3(C)CCCCOC(=O)CCCCC(=O)Oc3ccc(C(=O)Oc4ccc5ccc(=O)oc5c4)cc3)CC(C)(C)C2)cc1.
What is the InChIKey of 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate?
The InChIKey is GFZAFYDQUZAPTB-XHRWKNFLSA-N. The full InChI is InChI=1S/C103H92N4O25/c1-102(2)61-73(14-13-15-85-84(65-106)98(75(63-104)64-105)132-103(85,3)53-11-12-55-120-89(108)16-5-8-19-92(111)123-77-40-29-70(30-41-77)99(117)126-80-46-26-67-35-49-95(114)129-86(67)58-80)83(52-56-121-90(109)17-6-9-20-93(112)124-78-42-31-71(32-43-78)100(118)127-81-47-27-68-36-50-96(115)130-87(68)59-81)74(62-102)25-22-66-23-38-76(39-24-66)107(4)54-57-122-91(110)18-7-10-21-94(113)125-79-44-33-72(34-45-79)101(119)128-82-48-28-69-37-51-97(116)131-88(69)60-82/h13-15,22-51,58-60H,5-12,16-21,52-57,61-62H2,1-4H3/b15-13+,25-22+,73-14-.
What are the key properties of 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate?
1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate has a molecular weight of 1785.87 g/mol, XLogP of 18.31, 40 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-cyano-5-(dicyanomethylidene)-3-[(E,3Z)-3-[5,5-dimethyl-3-[(E)-2-[4-[methyl-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]amino]phenyl]ethenyl]-2-[2-[6-oxo-6-[4-(2-oxochromen-7-yl)oxycarbonylphenoxy]hexanoyl]oxyethyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-2-methylfuran-2-yl]butyl] 6-O-[4-(2-oxochromen-7-yl)oxycarbonylphenyl] hexanedioate is sourced from PubChem (CID 177412066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).