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

C21H23ClN4O6 — CID 19157568

IUPAC(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C21H23ClN4O6/c1-11(10-31-3)23-21(28)19-12(2)18-15(5-4-6-17(18)32-19)24-25-20(27)13-7-8-14(22)16(9-13)26(29)30/h7-9,11H,4-6,10H2,1-3H3,(H,23,28)(H,25,27)/b24-15+
InChIKeyCBXRPTYJOVDDNM-BUVRLJJBSA-N
MW462.89 g/mol
LogP3.38
Rot. Bonds7

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

(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19157568) has the molecular formula C21H23ClN4O6 and a molecular weight of 462.89 g/mol. Its IUPAC name is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19157568
Molecular FormulaC21H23ClN4O6
Molecular Weight462.89 g/mol
Exact Mass462.13
IUPAC Name(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCOCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CCC2
InChIInChI=1S/C21H23ClN4O6/c1-11(10-31-3)23-21(28)19-12(2)18-15(5-4-6-17(18)32-19)24-25-20(27)13-7-8-14(22)16(9-13)26(29)30/h7-9,11H,4-6,10H2,1-3H3,(H,23,28)(H,25,27)/b24-15+
InChIKeyCBXRPTYJOVDDNM-BUVRLJJBSA-N
XLogP3.38
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 53.38
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

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-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157672
(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]-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,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157643
(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)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-ethyl-3-methyl-N-(3-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157699
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(2-methylfuran-3-carbonyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161094
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4E)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155441
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159582

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19157568) is (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is COCC(C)NC(=O)c1oc2c(c1C)/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-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is CBXRPTYJOVDDNM-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H23ClN4O6/c1-11(10-31-3)23-21(28)19-12(2)18-15(5-4-6-17(18)32-19)24-25-20(27)13-7-8-14(22)16(9-13)26(29)30/h7-9,11H,4-6,10H2,1-3H3,(H,23,28)(H,25,27)/b24-15+.
What are the key properties of (4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 462.89 g/mol, XLogP of 3.38, 7 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-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19157568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).