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

C25H24ClN3O3 — CID 19155227

IUPAC(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NCc4ccccc4Cl)c(C)c32)cc1
InChIInChI=1S/C25H24ClN3O3/c1-15-10-12-17(13-11-15)24(30)29-28-20-8-5-9-21-22(20)16(2)23(32-21)25(31)27-14-18-6-3-4-7-19(18)26/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyDUYWADHHLNUZKK-VFCFBJKWSA-N
MW449.94 g/mol
LogP4.95
Rot. Bonds5

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

(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19155227) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19155227
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Name(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NCc4ccccc4Cl)c(C)c32)cc1
InChIInChI=1S/C25H24ClN3O3/c1-15-10-12-17(13-11-15)24(30)29-28-20-8-5-9-21-22(20)16(2)23(32-21)25(31)27-14-18-6-3-4-7-19(18)26/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,27,31)(H,29,30)/b28-20+
InChIKeyDUYWADHHLNUZKK-VFCFBJKWSA-N
XLogP4.95
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.95
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)-4-[(4-bromobenzoyl)hydrazinylidene]-N-[(2-chlorophenyl)methyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155899
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161105
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155272
(4E)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-N-(3-methylbutyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155369
4-methyl-N-[(E)-[3-methyl-2-(pyrrolidine-1-carbonyl)-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155280
(4E)-N-(3,5-dichlorophenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155261
N-[(E)-[2-(azepane-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-4-methylbenzamide
CID 19155283
(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
4-chloro-N-[(E)-[3-methyl-2-[[(2-phenylacetyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19155845
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
(4E)-N-(2-methoxyphenyl)-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155310

Frequently Asked Questions

What is the IUPAC name of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19155227) is (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccc(C(=O)N/N=C2\CCCc3oc(C(=O)NCc4ccccc4Cl)c(C)c32)cc1.
What is the InChIKey of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is DUYWADHHLNUZKK-VFCFBJKWSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-15-10-12-17(13-11-15)24(30)29-28-20-8-5-9-21-22(20)16(2)23(32-21)25(31)27-14-18-6-3-4-7-19(18)26/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,27,31)(H,29,30)/b28-20+.
What are the key properties of (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 449.94 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[(2-chlorophenyl)methyl]-3-methyl-4-[(4-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19155227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).