3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid

C26H24N4O4 — CID 136931653

IUPAC3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid
SMILES[H]/N=C(C)/C(=N/Nc1cc(C)cc(-c2cccc(C(=O)O)c2)c1O)C(=O)Nc1ccc2c(c1)CC2
InChIInChI=1S/C26H24N4O4/c1-14-10-21(18-4-3-5-19(12-18)26(33)34)24(31)22(11-14)29-30-23(15(2)27)25(32)28-20-9-8-16-6-7-17(16)13-20/h3-5,8-13,27,29,31H,6-7H2,1-2H3,(H,28,32)(H,33,34)/b27-15+,30-23-
InChIKeyPSEXNFJZXBZPQB-CQWNDEMCSA-N
MW456.50 g/mol
LogP4.61
Rot. Bonds7

About 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid

3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid (PubChem CID 136931653) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid
PubChem CID136931653
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid
SMILES[H]/N=C(C)/C(=N/Nc1cc(C)cc(-c2cccc(C(=O)O)c2)c1O)C(=O)Nc1ccc2c(c1)CC2
InChIInChI=1S/C26H24N4O4/c1-14-10-21(18-4-3-5-19(12-18)26(33)34)24(31)22(11-14)29-30-23(15(2)27)25(32)28-20-9-8-16-6-7-17(16)13-20/h3-5,8-13,27,29,31H,6-7H2,1-2H3,(H,28,32)(H,33,34)/b27-15+,30-23-
InChIKeyPSEXNFJZXBZPQB-CQWNDEMCSA-N
XLogP4.61
TPSA134.87 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid 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

5-[3-[(2Z)-2-[1-(2,3-dihydro-1H-inden-5-ylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]furan-2-carboxylic acid
CID 136931651
5-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
CID 143836246
(2Z)-N-(3,3-dimethyl-1,2-dihydroinden-5-yl)-2-[[2-hydroxy-3-(3-methylphenyl)phenyl]hydrazinylidene]-3-iminobutanamide;formic acid
CID 143836220
5-[3-[(2Z)-2-[1-[(2,2-dimethyl-1,3-dihydroinden-5-yl)amino]-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxyphenyl]furan-2-carboxylic acid
CID 136931650
3-[2-hydroxy-5-methyl-3-[(2Z)-2-[(3Z)-3-[(3-methyl-2,3-dihydro-1H-inden-5-yl)hydrazinylidene]-1-oxobutan-2-ylidene]hydrazinyl]phenyl]benzoic acid
CID 136510651
acetaldehyde;(2Z)-2-[[2-hydroxy-3-[(E)-1-methylsulfanylbut-1-en-3-yn-2-yl]phenyl]hydrazinylidene]-3-imino-N-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide;methanol
CID 143836171
3-[3-[(2Z)-2-[(3Z)-3-(2,3-dihydro-1-benzofuran-5-ylhydrazinylidene)-1-oxobutan-2-ylidene]hydrazinyl]-5-fluoro-2-hydroxyphenyl]benzoic acid
CID 136510632
3-[3-[(2E)-2-[1-(2,3-dihydro-1H-inden-5-yl)-3-methyl-5-(oxomethylidene)pyrazol-4-ylidene]hydrazinyl]-2-hydroxyphenyl]benzoic acid;bis(N-ethylethanamine)
CID 176544374
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
3-[3-(3-carboxyphenyl)-5-methylphenyl]benzoic acid
CID 163197733
3-(2-chloro-4,5-dimethylphenyl)benzoic acid
CID 115484300
fluoro 5-[2-hydroxy-3-[(2Z)-2-(3-imino-1-oxobutan-2-ylidene)hydrazinyl]-5-methylphenyl]thiophene-2-carboxylate
CID 143836187

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid?
The IUPAC name of 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid (CID 136931653) is 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid.
What is the SMILES notation for 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid?
The canonical SMILES for 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid is [H]/N=C(C)/C(=N/Nc1cc(C)cc(-c2cccc(C(=O)O)c2)c1O)C(=O)Nc1ccc2c(c1)CC2.
What is the InChIKey of 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid?
The InChIKey is PSEXNFJZXBZPQB-CQWNDEMCSA-N. The full InChI is InChI=1S/C26H24N4O4/c1-14-10-21(18-4-3-5-19(12-18)26(33)34)24(31)22(11-14)29-30-23(15(2)27)25(32)28-20-9-8-16-6-7-17(16)13-20/h3-5,8-13,27,29,31H,6-7H2,1-2H3,(H,28,32)(H,33,34)/b27-15+,30-23-.
What are the key properties of 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid?
3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid has a molecular weight of 456.50 g/mol, XLogP of 4.61, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2Z)-2-[1-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylamino)-3-imino-1-oxobutan-2-ylidene]hydrazinyl]-2-hydroxy-5-methylphenyl]benzoic acid is sourced from PubChem (CID 136931653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).