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

C30H26BrN3O3 — CID 19160733

IUPAC(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(-c4ccccc4)cc2)CCC3)c(Br)c1
InChIInChI=1S/C30H26BrN3O3/c1-18-11-16-24(23(31)17-18)32-30(36)28-19(2)27-25(9-6-10-26(27)37-28)33-34-29(35)22-14-12-21(13-15-22)20-7-4-3-5-8-20/h3-5,7-8,11-17H,6,9-10H2,1-2H3,(H,32,36)(H,34,35)/b33-25+
InChIKeyGGCHEDMMPXARQJ-INKHBPHZSA-N
MW556.46 g/mol
LogP7.05
Rot. Bonds5

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

(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160733) has the molecular formula C30H26BrN3O3 and a molecular weight of 556.46 g/mol. Its IUPAC name is (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160733
Molecular FormulaC30H26BrN3O3
Molecular Weight556.46 g/mol
Exact Mass555.12
IUPAC Name(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(-c4ccccc4)cc2)CCC3)c(Br)c1
InChIInChI=1S/C30H26BrN3O3/c1-18-11-16-24(23(31)17-18)32-30(36)28-19(2)27-25(9-6-10-26(27)37-28)33-34-29(35)22-14-12-21(13-15-22)20-7-4-3-5-8-20/h3-5,7-8,11-17H,6,9-10H2,1-2H3,(H,32,36)(H,34,35)/b33-25+
InChIKeyGGCHEDMMPXARQJ-INKHBPHZSA-N
XLogP7.05
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.46
LogP ≤ 57.05
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'}

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Related Compounds

(4E)-N-(2,5-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160674
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157879
(4E)-N-(3-chloro-2-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160637
(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160675
(4E)-N-(2-methoxyphenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155310
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165
(4E)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-N-(4-phenyldiazenylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160672
(4E)-N-(5-chloro-2-methoxyphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160613
(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-(2,4-difluorophenyl)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156372

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160733) is (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(-c4ccccc4)cc2)CCC3)c(Br)c1.
What is the InChIKey of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is GGCHEDMMPXARQJ-INKHBPHZSA-N. The full InChI is InChI=1S/C30H26BrN3O3/c1-18-11-16-24(23(31)17-18)32-30(36)28-19(2)27-25(9-6-10-26(27)37-28)33-34-29(35)22-14-12-21(13-15-22)20-7-4-3-5-8-20/h3-5,7-8,11-17H,6,9-10H2,1-2H3,(H,32,36)(H,34,35)/b33-25+.
What are the key properties of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 556.46 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).