4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide

C27H26N4O8 — CID 147160024

IUPAC4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide
SMILESC=Cc1ccc(C(O)OCC(O)=C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C27H26N4O8/c1-4-17-9-11-18(12-10-17)27(34)39-16-22(32)25(26(33)28-20-7-5-6-8-23(20)37-2)30-29-21-14-13-19(31(35)36)15-24(21)38-3/h4-15,27,32,34H,1,16H2,2-3H3,(H,28,33)/b25-22?,30-29+
InChIKeyWPKNBTWJWYGJCY-MILGNCQRSA-N
MW534.53 g/mol
LogP5.45
Rot. Bonds12

About 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide

4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide (PubChem CID 147160024) has the molecular formula C27H26N4O8 and a molecular weight of 534.53 g/mol. Its IUPAC name is 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide.

Molecular Properties

Compound Name4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide
PubChem CID147160024
Molecular FormulaC27H26N4O8
Molecular Weight534.53 g/mol
Exact Mass534.18
IUPAC Name4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide
SMILESC=Cc1ccc(C(O)OCC(O)=C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C27H26N4O8/c1-4-17-9-11-18(12-10-17)27(34)39-16-22(32)25(26(33)28-20-7-5-6-8-23(20)37-2)30-29-21-14-13-19(31(35)36)15-24(21)38-3/h4-15,27,32,34H,1,16H2,2-3H3,(H,28,33)/b25-22?,30-29+
InChIKeyWPKNBTWJWYGJCY-MILGNCQRSA-N
XLogP5.45
TPSA165.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.53
LogP ≤ 55.45
H-Bond Donors ≤ 53
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-hydroxy-3-[(2-methoxy-4-nitrophenyl)diazenyl]-5-(2-methoxyphenyl)-2-oxopent-3-enyl] 4-ethenylbenzoate
CID 173477967
(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
[(E)-4-anilino-3-[(2-methoxy-4-nitrophenyl)diazenyl]-4-oxobut-2-en-2-yl] propan-2-yl carbonate
CID 89092881
(2-methoxy-4-nitrophenyl)diazene;N-(2-methoxyphenyl)-2-methyl-3-oxobutanamide
CID 145295180
2-[(2-methoxyphenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16776347
N-(2-methoxy-4-nitrophenyl)-2-(2-methoxyphenoxy)acetamide
CID 7720081
2-[(Z)-(4-chlorophenyl)methylideneamino]oxy-N-(2-methoxy-4-nitrophenyl)acetamide
CID 7700952
2-[[5-(2-aminoethyl)-2-methoxyphenyl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)but-2-enamide
CID 152776775
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(benzylamino)-5-nitrobenzoate
CID 29192580
N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]but-2-enamide;N-[5-(2-acetamidoethyl)-2-methoxyphenyl]-3-oxobutanamide;2-methoxy-4-nitrobenzenediazonium
CID 158839039
N-(2-methoxy-5-nitrophenyl)-2-oxo-2-(4-phenylpiperazin-1-yl)acetamide
CID 108532358

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide?
The IUPAC name of 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide (CID 147160024) is 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide.
What is the SMILES notation for 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide?
The canonical SMILES for 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide is C=Cc1ccc(C(O)OCC(O)=C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide?
The InChIKey is WPKNBTWJWYGJCY-MILGNCQRSA-N. The full InChI is InChI=1S/C27H26N4O8/c1-4-17-9-11-18(12-10-17)27(34)39-16-22(32)25(26(33)28-20-7-5-6-8-23(20)37-2)30-29-21-14-13-19(31(35)36)15-24(21)38-3/h4-15,27,32,34H,1,16H2,2-3H3,(H,28,33)/b25-22?,30-29+.
What are the key properties of 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide?
4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide has a molecular weight of 534.53 g/mol, XLogP of 5.45, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethenylphenyl)-hydroxymethoxy]-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-(2-methoxyphenyl)but-2-enamide is sourced from PubChem (CID 147160024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).