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

C23H19BrClN3O3 — CID 19155821

IUPAC(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C23H19BrClN3O3/c1-13-20-18(27-28-22(29)14-5-9-16(25)10-6-14)3-2-4-19(20)31-21(13)23(30)26-17-11-7-15(24)8-12-17/h5-12H,2-4H2,1H3,(H,26,30)(H,28,29)/b27-18+
InChIKeyLIJINNVFGBDYBB-OVVQPSECSA-N
MW500.78 g/mol
LogP5.73
Rot. Bonds4

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

(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155821) has the molecular formula C23H19BrClN3O3 and a molecular weight of 500.78 g/mol. Its IUPAC name is (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155821
Molecular FormulaC23H19BrClN3O3
Molecular Weight500.78 g/mol
Exact Mass499.03
IUPAC Name(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2
InChIInChI=1S/C23H19BrClN3O3/c1-13-20-18(27-28-22(29)14-5-9-16(25)10-6-14)3-2-4-19(20)31-21(13)23(30)26-17-11-7-15(24)8-12-17/h5-12H,2-4H2,1H3,(H,26,30)(H,28,29)/b27-18+
InChIKeyLIJINNVFGBDYBB-OVVQPSECSA-N
XLogP5.73
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.78
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(4-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155819
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(3-chloro-4-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155771
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155906
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155980
(4E)-N-(3,5-dichlorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155261
(4E)-N-(3,5-dichlorophenyl)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156101
(4E)-N-(4-fluorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155319
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158676
(4E)-4-[(4-chlorobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155774
N-[(E)-[2-[[(4-bromobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-hydroxybenzamide
CID 19156336
(4E)-N-(4-bromophenyl)-3-methyl-4-(thiophene-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161363
(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156326

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155821) is (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(Br)cc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)cc1)CCC2.
What is the InChIKey of (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LIJINNVFGBDYBB-OVVQPSECSA-N. The full InChI is InChI=1S/C23H19BrClN3O3/c1-13-20-18(27-28-22(29)14-5-9-16(25)10-6-14)3-2-4-19(20)31-21(13)23(30)26-17-11-7-15(24)8-12-17/h5-12H,2-4H2,1H3,(H,26,30)(H,28,29)/b27-18+.
What are the key properties of (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 500.78 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(4-bromophenyl)-4-[(4-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).