(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C28H24BrN3O3 — CID 19157879

IUPAC(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc4ccccc24)CCC3)c(Br)c1
InChIInChI=1S/C28H24BrN3O3/c1-16-13-14-22(21(29)15-16)30-28(34)26-17(2)25-23(11-6-12-24(25)35-26)31-32-27(33)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,30,34)(H,32,33)/b31-23+
InChIKeyVPWKCUVDGKOASJ-UQRQXUALSA-N
MW530.42 g/mol
LogP6.53
Rot. Bonds4

About (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157879) has the molecular formula C28H24BrN3O3 and a molecular weight of 530.42 g/mol. Its IUPAC name is (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157879
Molecular FormulaC28H24BrN3O3
Molecular Weight530.42 g/mol
Exact Mass529.10
IUPAC Name(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc4ccccc24)CCC3)c(Br)c1
InChIInChI=1S/C28H24BrN3O3/c1-16-13-14-22(21(29)15-16)30-28(34)26-17(2)25-23(11-6-12-24(25)35-26)31-32-27(33)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,30,34)(H,32,33)/b31-23+
InChIKeyVPWKCUVDGKOASJ-UQRQXUALSA-N
XLogP6.53
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.42
LogP ≤ 56.53
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)-3-methyl-N-(4-methylphenyl)-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157835
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160733
(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157821
(4E)-N-(2-bromophenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155477
(4E)-N-(5-chloro-2-pyridinyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157822
(4E)-N-(2-methoxyethyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157743
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(5-chloro-2-methylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156950
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-[[3-(trifluoromethyl)phenyl]hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161741
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-N-(3,4-dimethylphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156945
(4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157042
(4E)-N-(2-bromo-4-methylphenyl)-4-[(4-fluorophenyl)sulfonylhydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19163082
(4E)-N-(2-bromophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158165

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157879) is (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2cccc4ccccc24)CCC3)c(Br)c1.
What is the InChIKey of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is VPWKCUVDGKOASJ-UQRQXUALSA-N. The full InChI is InChI=1S/C28H24BrN3O3/c1-16-13-14-22(21(29)15-16)30-28(34)26-17(2)25-23(11-6-12-24(25)35-26)31-32-27(33)20-10-5-8-18-7-3-4-9-19(18)20/h3-5,7-10,13-15H,6,11-12H2,1-2H3,(H,30,34)(H,32,33)/b31-23+.
What are the key properties of (4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(2-bromo-4-methylphenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 530.42 g/mol, XLogP of 6.53, 4 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-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).