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

C28H28N4O4 — CID 136510651

IUPAC3-[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
SMILESCC(=N/Nc1ccc2c(c1)C(C)CC2)/C(C=O)=N/Nc1cc(C)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C28H28N4O4/c1-16-11-24(20-5-4-6-21(13-20)28(35)36)27(34)25(12-16)31-32-26(15-33)18(3)29-30-22-10-9-19-8-7-17(2)23(19)14-22/h4-6,9-15,17,30-31,34H,7-8H2,1-3H3,(H,35,36)/b29-18-,32-26+
InChIKeyXYZVQNIHIWXHLX-BCGOVGSCSA-N
MW484.56 g/mol
LogP5.57
Rot. Bonds8

About 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

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 (PubChem CID 136510651) has the molecular formula C28H28N4O4 and a molecular weight of 484.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID136510651
Molecular FormulaC28H28N4O4
Molecular Weight484.56 g/mol
Exact Mass484.21
IUPAC Name3-[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
SMILESCC(=N/Nc1ccc2c(c1)C(C)CC2)/C(C=O)=N/Nc1cc(C)cc(-c2cccc(C(=O)O)c2)c1O
InChIInChI=1S/C28H28N4O4/c1-16-11-24(20-5-4-6-21(13-20)28(35)36)27(34)25(12-16)31-32-26(15-33)18(3)29-30-22-10-9-19-8-7-17(2)23(19)14-22/h4-6,9-15,17,30-31,34H,7-8H2,1-3H3,(H,35,36)/b29-18-,32-26+
InChIKeyXYZVQNIHIWXHLX-BCGOVGSCSA-N
XLogP5.57
TPSA123.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=N/Nc1ccc2c(c1)C(C)CC2)/C(C=O)=N/Nc1cc(C)cc(-c2cccc(C(=O)O)c2)c1O.
What is the InChIKey of 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?
The InChIKey is XYZVQNIHIWXHLX-BCGOVGSCSA-N. The full InChI is InChI=1S/C28H28N4O4/c1-16-11-24(20-5-4-6-21(13-20)28(35)36)27(34)25(12-16)31-32-26(15-33)18(3)29-30-22-10-9-19-8-7-17(2)23(19)14-22/h4-6,9-15,17,30-31,34H,7-8H2,1-3H3,(H,35,36)/b29-18-,32-26+.
What are the key properties of 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?
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 has a molecular weight of 484.56 g/mol, XLogP of 5.57, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136510651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).