(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C24H21ClN4O5 — CID 19157643

IUPAC(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C24H21ClN4O5/c1-14-21-18(26-27-23(30)15-11-12-17(25)19(13-15)29(32)33)9-6-10-20(21)34-22(14)24(31)28(2)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,27,30)/b26-18+
InChIKeyHLEMQQZTUGCEQF-NLRVBDNBSA-N
MW480.91 g/mol
LogP4.90
Rot. Bonds5

About (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157643) has the molecular formula C24H21ClN4O5 and a molecular weight of 480.91 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157643
Molecular FormulaC24H21ClN4O5
Molecular Weight480.91 g/mol
Exact Mass480.12
IUPAC Name(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C24H21ClN4O5/c1-14-21-18(26-27-23(30)15-11-12-17(25)19(13-15)29(32)33)9-6-10-20(21)34-22(14)24(31)28(2)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,27,30)/b26-18+
InChIKeyHLEMQQZTUGCEQF-NLRVBDNBSA-N
XLogP4.90
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.91
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

potassium (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157698
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157699
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(2,4-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157584
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157714
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157568
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157672
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-N-(3-morpholin-4-ylpropyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157572
(4E)-N-(4-butoxyphenyl)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157641
3-chloro-N-[(E)-[3-methyl-2-[[(2-nitrobenzoyl)amino]carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]benzamide
CID 19157514
(4E)-3-methyl-4-[(3-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157193
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylic acid
CID 19157529
N-[(E)-[2-[[(3-chlorobenzoyl)amino]carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-3-nitrobenzamide
CID 19157184

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157643) is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)c2ccccc2)oc2c1/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2.
What is the InChIKey of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is HLEMQQZTUGCEQF-NLRVBDNBSA-N. The full InChI is InChI=1S/C24H21ClN4O5/c1-14-21-18(26-27-23(30)15-11-12-17(25)19(13-15)29(32)33)9-6-10-20(21)34-22(14)24(31)28(2)16-7-4-3-5-8-16/h3-5,7-8,11-13H,6,9-10H2,1-2H3,(H,27,30)/b26-18+.
What are the key properties of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 480.91 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).