(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C30H26ClN3O4 — CID 19160613

IUPAC(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
InChIInChI=1S/C30H26ClN3O4/c1-18-27-23(33-34-29(35)21-13-11-20(12-14-21)19-7-4-3-5-8-19)9-6-10-26(27)38-28(18)30(36)32-24-17-22(31)15-16-25(24)37-2/h3-5,7-8,11-17H,6,9-10H2,1-2H3,(H,32,36)(H,34,35)/b33-23+
InChIKeyFMWVTPRBFRNAQX-GZZLJNBRSA-N
MW528.01 g/mol
LogP6.64
Rot. Bonds6

About (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160613) has the molecular formula C30H26ClN3O4 and a molecular weight of 528.01 g/mol. Its IUPAC name is (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160613
Molecular FormulaC30H26ClN3O4
Molecular Weight528.01 g/mol
Exact Mass527.16
IUPAC Name(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2
InChIInChI=1S/C30H26ClN3O4/c1-18-27-23(33-34-29(35)21-13-11-20(12-14-21)19-7-4-3-5-8-19)9-6-10-26(27)38-28(18)30(36)32-24-17-22(31)15-16-25(24)37-2/h3-5,7-8,11-17H,6,9-10H2,1-2H3,(H,32,36)(H,34,35)/b33-23+
InChIKeyFMWVTPRBFRNAQX-GZZLJNBRSA-N
XLogP6.64
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.01
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

(4E)-N-(2-methoxyphenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155310
(4E)-4-(benzoylhydrazinylidene)-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155102
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
(4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160637
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155774
(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160675
(4E)-N-(4-chloro-2-methylphenyl)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157282
(4E)-N-(2,5-dimethoxyphenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156077
(4E)-N-(2,4-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158088
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160733
N-[(E)-[2-[(5-chloro-2-phenoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158711
N-[(E)-[2-[(2,5-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158261

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160613) is (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(Cl)cc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(-c3ccccc3)cc1)CCC2.
What is the InChIKey of (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is FMWVTPRBFRNAQX-GZZLJNBRSA-N. The full InChI is InChI=1S/C30H26ClN3O4/c1-18-27-23(33-34-29(35)21-13-11-20(12-14-21)19-7-4-3-5-8-19)9-6-10-26(27)38-28(18)30(36)32-24-17-22(31)15-16-25(24)37-2/h3-5,7-8,11-17H,6,9-10H2,1-2H3,(H,32,36)(H,34,35)/b33-23+.
What are the key properties of (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).