dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate

C30H27N3O8 — CID 149141514

IUPACdimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
SMILESC=Cc1ccc(COC(=O)c2cccc(NC(=O)C(/N=N/c3cc(C(=O)OC)ccc3C(=O)OC)=C(C)O)c2)cc1
InChIInChI=1S/C30H27N3O8/c1-5-19-9-11-20(12-10-19)17-41-29(37)21-7-6-8-23(15-21)31-27(35)26(18(2)34)33-32-25-16-22(28(36)39-3)13-14-24(25)30(38)40-4/h5-16,34H,1,17H2,2-4H3,(H,31,35)/b26-18?,33-32+
InChIKeyVVKBBWWGXIPGQV-JQPUNIGVSA-N
MW557.56 g/mol
LogP5.77
Rot. Bonds10

About dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate

dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate (PubChem CID 149141514) has the molecular formula C30H27N3O8 and a molecular weight of 557.56 g/mol. Its IUPAC name is dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
PubChem CID149141514
Molecular FormulaC30H27N3O8
Molecular Weight557.56 g/mol
Exact Mass557.18
IUPAC Namedimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
SMILESC=Cc1ccc(COC(=O)c2cccc(NC(=O)C(/N=N/c3cc(C(=O)OC)ccc3C(=O)OC)=C(C)O)c2)cc1
InChIInChI=1S/C30H27N3O8/c1-5-19-9-11-20(12-10-19)17-41-29(37)21-7-6-8-23(15-21)31-27(35)26(18(2)34)33-32-25-16-22(28(36)39-3)13-14-24(25)30(38)40-4/h5-16,34H,1,17H2,2-4H3,(H,31,35)/b26-18?,33-32+
InChIKeyVVKBBWWGXIPGQV-JQPUNIGVSA-N
XLogP5.77
TPSA152.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.56
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
dimethyl 2-[[3-hydroxy-1-[2-(2-hydroxyethoxy)anilino]-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate
CID 152774541
methyl 2-ethenyl-4-[(3-ethenylbenzoyl)oxymethyl]benzoate
CID 130411300
methyl 3-[(2-anilino-2-oxoacetyl)amino]benzoate
CID 108986708
dimethyl 2-[[[1-[4-[[2-[[4-[2-(2-bromo-2-methylpropanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;dimethyl 2-[[[1-[4-[[2-[[4-[2-(2,2-dimethyl-4-phenylpentanoyl)oxyethyl]phenyl]diazenyl]-3-hydroxybut-2-enoyl]amino]anilino]-1,3-dioxobutan-2-ylidene]amino]methyl]benzene-1,4-dicarboxylate;methane;styrene
CID 159982329
bis[(4-ethenylphenyl)methyl] 2,5-diacetylbenzene-1,4-dicarboxylate
CID 164789063
(4-ethenylphenyl)methyl 4-(ethylamino)benzoate
CID 89090655
2-[(4-ethenylphenyl)methoxycarbonyl]terephthalic acid
CID 54141811
methyl 3-[[2-(4-acetylanilino)-2-oxoacetyl]amino]benzoate
CID 108987464
methyl 3-(2-ethoxyprop-2-enoylamino)benzoate
CID 19003897
(3-nitrophenyl)methyl 3-acetamidobenzoate
CID 2582139
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate (CID 149141514) is dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate is C=Cc1ccc(COC(=O)c2cccc(NC(=O)C(/N=N/c3cc(C(=O)OC)ccc3C(=O)OC)=C(C)O)c2)cc1.
What is the InChIKey of dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
The InChIKey is VVKBBWWGXIPGQV-JQPUNIGVSA-N. The full InChI is InChI=1S/C30H27N3O8/c1-5-19-9-11-20(12-10-19)17-41-29(37)21-7-6-8-23(15-21)31-27(35)26(18(2)34)33-32-25-16-22(28(36)39-3)13-14-24(25)30(38)40-4/h5-16,34H,1,17H2,2-4H3,(H,31,35)/b26-18?,33-32+.
What are the key properties of dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate?
dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate has a molecular weight of 557.56 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[1-[3-[(4-ethenylphenyl)methoxycarbonyl]anilino]-3-hydroxy-1-oxobut-2-en-2-yl]diazenyl]benzene-1,4-dicarboxylate is sourced from PubChem (CID 149141514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).