(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid

C23H19N3O4 — CID 11811480

IUPAC(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid
SMILESCOc1ccc(-c2cc(/C(=N\Nc3ccc(C)cc3)C(=O)O)cc(O)c2C#N)cc1
InChIInChI=1S/C23H19N3O4/c1-14-3-7-17(8-4-14)25-26-22(23(28)29)16-11-19(20(13-24)21(27)12-16)15-5-9-18(30-2)10-6-15/h3-12,25,27H,1-2H3,(H,28,29)/b26-22+
InChIKeyHBNKGIABBJVCJQ-XTCLZLMSSA-N
MW401.42 g/mol
LogP4.15
Rot. Bonds6

About (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid

(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid (PubChem CID 11811480) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid.

Molecular Properties

Compound Name(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid
PubChem CID11811480
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid
SMILESCOc1ccc(-c2cc(/C(=N\Nc3ccc(C)cc3)C(=O)O)cc(O)c2C#N)cc1
InChIInChI=1S/C23H19N3O4/c1-14-3-7-17(8-4-14)25-26-22(23(28)29)16-11-19(20(13-24)21(27)12-16)15-5-9-18(30-2)10-6-15/h3-12,25,27H,1-2H3,(H,28,29)/b26-22+
InChIKeyHBNKGIABBJVCJQ-XTCLZLMSSA-N
XLogP4.15
TPSA114.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid?
The IUPAC name of (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid (CID 11811480) is (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid.
What is the SMILES notation for (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid?
The canonical SMILES for (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid is COc1ccc(-c2cc(/C(=N\Nc3ccc(C)cc3)C(=O)O)cc(O)c2C#N)cc1.
What is the InChIKey of (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid?
The InChIKey is HBNKGIABBJVCJQ-XTCLZLMSSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-14-3-7-17(8-4-14)25-26-22(23(28)29)16-11-19(20(13-24)21(27)12-16)15-5-9-18(30-2)10-6-15/h3-12,25,27H,1-2H3,(H,28,29)/b26-22+.
What are the key properties of (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid?
(2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid has a molecular weight of 401.42 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-cyano-3-hydroxy-5-(4-methoxyphenyl)phenyl]-2-[(4-methylphenyl)hydrazinylidene]acetic acid is sourced from PubChem (CID 11811480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).