(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C24H22N2O5 — CID 19156364

IUPAC(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(O)cc2)CCC3)cc1
InChIInChI=1S/C24H22N2O5/c1-14-6-12-18(13-7-14)30-24(29)22-15(2)21-19(4-3-5-20(21)31-22)25-26-23(28)16-8-10-17(27)11-9-16/h6-13,27H,3-5H2,1-2H3,(H,26,28)/b25-19+
InChIKeyXIZFWJFHMLUJBE-NCELDCMTSA-N
MW418.45 g/mol
LogP4.29
Rot. Bonds4

About (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19156364) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19156364
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(O)cc2)CCC3)cc1
InChIInChI=1S/C24H22N2O5/c1-14-6-12-18(13-7-14)30-24(29)22-15(2)21-19(4-3-5-20(21)31-22)25-26-23(28)16-8-10-17(27)11-9-16/h6-13,27H,3-5H2,1-2H3,(H,26,28)/b25-19+
InChIKeyXIZFWJFHMLUJBE-NCELDCMTSA-N
XLogP4.29
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.29
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methylphenyl) (4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155524
(4-ethylphenyl) (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156215
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
(4-fluorophenyl) (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163273
methyl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156184
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
(4-chloro-3-methylphenyl) (4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156044
(4E)-N-cyclopentyl-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156223
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19156364) is (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1ccc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(O)cc2)CCC3)cc1.
What is the InChIKey of (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is XIZFWJFHMLUJBE-NCELDCMTSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14-6-12-18(13-7-14)30-24(29)22-15(2)21-19(4-3-5-20(21)31-22)25-26-23(28)16-8-10-17(27)11-9-16/h6-13,27H,3-5H2,1-2H3,(H,26,28)/b25-19+.
What are the key properties of (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19156364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).