[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate

C28H25N3O8 — CID 173477967

IUPAC[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)=C(O)Cc2ccccc2OC)cc1
InChIInChI=1S/C28H25N3O8/c1-4-18-9-11-19(12-10-18)28(34)39-17-24(33)27(23(32)15-20-7-5-6-8-25(20)37-2)30-29-22-14-13-21(31(35)36)16-26(22)38-3/h4-14,16,32H,1,15,17H2,2-3H3/b27-23?,30-29+
InChIKeyWJBFJIHPGKGVFK-UEOWIJOCSA-N
MW531.52 g/mol
LogP5.78
Rot. Bonds12

About [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate

[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate (PubChem CID 173477967) has the molecular formula C28H25N3O8 and a molecular weight of 531.52 g/mol. Its IUPAC name is [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate.

Molecular Properties

Compound Name[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate
PubChem CID173477967
Molecular FormulaC28H25N3O8
Molecular Weight531.52 g/mol
Exact Mass531.16
IUPAC Name[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate
SMILESC=Cc1ccc(C(=O)OCC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)=C(O)Cc2ccccc2OC)cc1
InChIInChI=1S/C28H25N3O8/c1-4-18-9-11-19(12-10-18)28(34)39-17-24(33)27(23(32)15-20-7-5-6-8-25(20)37-2)30-29-22-14-13-21(31(35)36)16-26(22)38-3/h4-14,16,32H,1,15,17H2,2-3H3/b27-23?,30-29+
InChIKeyWJBFJIHPGKGVFK-UEOWIJOCSA-N
XLogP5.78
TPSA149.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide
CID 147160024
2-(2-methoxyphenyl)-1-(4-nitrophenyl)ethanone
CID 61079159
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-methylbut-2-enamide
CID 135624062
2-(2-methoxyphenyl)-1-(3-methyl-4-nitrophenyl)ethanone
CID 61079721
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
[2-(2-methoxyphenyl)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990093
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 4-nitrobenzoate
CID 9008322
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8524359
1,2-bis[(2-methoxyphenyl)methoxy]-4-nitrobenzene
CID 142794424
2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate?
The IUPAC name of [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate (CID 173477967) is [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate.
What is the SMILES notation for [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate?
The canonical SMILES for [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate is C=Cc1ccc(C(=O)OCC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)=C(O)Cc2ccccc2OC)cc1.
What is the InChIKey of [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate?
The InChIKey is WJBFJIHPGKGVFK-UEOWIJOCSA-N. The full InChI is InChI=1S/C28H25N3O8/c1-4-18-9-11-19(12-10-18)28(34)39-17-24(33)27(23(32)15-20-7-5-6-8-25(20)37-2)30-29-22-14-13-21(31(35)36)16-26(22)38-3/h4-14,16,32H,1,15,17H2,2-3H3/b27-23?,30-29+.
What are the key properties of [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate?
[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate has a molecular weight of 531.52 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate is sourced from PubChem (CID 173477967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).