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

C24H21ClN4O6 — CID 19157672

IUPAC(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)cc1
InChIInChI=1S/C24H21ClN4O6/c1-13-21-18(27-28-23(30)14-6-11-17(25)19(12-14)29(32)33)4-3-5-20(21)35-22(13)24(31)26-15-7-9-16(34-2)10-8-15/h6-12H,3-5H2,1-2H3,(H,26,31)(H,28,30)/b27-18+
InChIKeyJVFVHQKQRPZDJL-OVVQPSECSA-N
MW496.91 g/mol
LogP4.88
Rot. Bonds6

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

(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157672) has the molecular formula C24H21ClN4O6 and a molecular weight of 496.91 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157672
Molecular FormulaC24H21ClN4O6
Molecular Weight496.91 g/mol
Exact Mass496.11
IUPAC Name(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)cc1
InChIInChI=1S/C24H21ClN4O6/c1-13-21-18(27-28-23(30)14-6-11-17(25)19(12-14)29(32)33)4-3-5-20(21)35-22(13)24(31)26-15-7-9-16(34-2)10-8-15/h6-12H,3-5H2,1-2H3,(H,26,31)(H,28,30)/b27-18+
InChIKeyJVFVHQKQRPZDJL-OVVQPSECSA-N
XLogP4.88
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.91
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(4E)-N-(4-butoxyphenyl)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157641
(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
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-(2,4-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157584
(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)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-N-(2,5-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158156
(4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159350
(4E)-N-(4-ethoxyphenyl)-3-methyl-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156497
(4E)-N-(2,4-dichlorophenyl)-4-[(4-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158088
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(3-nitrophenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160520
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157643

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157672) is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)cc1.
What is the InChIKey of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is JVFVHQKQRPZDJL-OVVQPSECSA-N. The full InChI is InChI=1S/C24H21ClN4O6/c1-13-21-18(27-28-23(30)14-6-11-17(25)19(12-14)29(32)33)4-3-5-20(21)35-22(13)24(31)26-15-7-9-16(34-2)10-8-15/h6-12H,3-5H2,1-2H3,(H,26,31)(H,28,30)/b27-18+.
What are the key properties of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 496.91 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).