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

C30H23N3O5 — CID 19163215

IUPAC[4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C30H23N3O5/c1-18-27-24(32-33-29(35)23-5-2-3-7-25(23)34)6-4-8-26(27)38-28(18)30(36)37-22-15-13-21(14-16-22)20-11-9-19(17-31)10-12-20/h2-3,5,7,9-16,34H,4,6,8H2,1H3,(H,33,35)/b32-24+
InChIKeyNFQQRDHSGLJACL-FEZSWGLMSA-N
MW505.53 g/mol
LogP5.52
Rot. Bonds5

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

[4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19163215) has the molecular formula C30H23N3O5 and a molecular weight of 505.53 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19163215
Molecular FormulaC30H23N3O5
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name[4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2
InChIInChI=1S/C30H23N3O5/c1-18-27-24(32-33-29(35)23-5-2-3-7-25(23)34)6-4-8-26(27)38-28(18)30(36)37-22-15-13-21(14-16-22)20-11-9-19(17-31)10-12-20/h2-3,5,7,9-16,34H,4,6,8H2,1H3,(H,33,35)/b32-24+
InChIKeyNFQQRDHSGLJACL-FEZSWGLMSA-N
XLogP5.52
TPSA124.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-fluorophenyl) (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163273
naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163147
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(pyridine-3-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158516
[4-(4-cyanophenyl)phenyl] (4E)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162543
(4-methylphenyl) (4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156364
2-hydroxy-N-[(E)-[3-methyl-2-[[(2-phenoxyacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19163233
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163174
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
N-[(E)-[2-[[(2-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-hydroxybenzamide
CID 19163224
(4-methylphenyl) (4E)-4-(carbamothioylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162239
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
phenyl (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19161064

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19163215) is [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1c(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)oc2c1/C(=N/NC(=O)c1ccccc1O)CCC2.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is NFQQRDHSGLJACL-FEZSWGLMSA-N. The full InChI is InChI=1S/C30H23N3O5/c1-18-27-24(32-33-29(35)23-5-2-3-7-25(23)34)6-4-8-26(27)38-28(18)30(36)37-22-15-13-21(14-16-22)20-11-9-19(17-31)10-12-20/h2-3,5,7,9-16,34H,4,6,8H2,1H3,(H,33,35)/b32-24+.
What are the key properties of [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
[4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 505.53 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19163215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).