(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

C21H18ClN5O6 — CID 19157714

IUPAC(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
SMILESCc1cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)no1
InChIInChI=1S/C21H18ClN5O6/c1-10-8-17(26-33-10)23-21(29)19-11(2)18-14(4-3-5-16(18)32-19)24-25-20(28)12-6-7-13(22)15(9-12)27(30)31/h6-9H,3-5H2,1-2H3,(H,25,28)(H,23,26,29)/b24-14+
InChIKeyRNCSDGCLDYXGOL-ZVHZXABRSA-N
MW471.86 g/mol
LogP4.17
Rot. Bonds5

About (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

(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 (PubChem CID 19157714) has the molecular formula C21H18ClN5O6 and a molecular weight of 471.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID19157714
Molecular FormulaC21H18ClN5O6
Molecular Weight471.86 g/mol
Exact Mass471.09
IUPAC Name(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
SMILESCc1cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)no1
InChIInChI=1S/C21H18ClN5O6/c1-10-8-17(26-33-10)23-21(29)19-11(2)18-14(4-3-5-16(18)32-19)24-25-20(28)12-6-7-13(22)15(9-12)27(30)31/h6-9H,3-5H2,1-2H3,(H,25,28)(H,23,26,29)/b24-14+
InChIKeyRNCSDGCLDYXGOL-ZVHZXABRSA-N
XLogP4.17
TPSA152.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.86
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N-(4-methoxyphenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157672
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)-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-(1-methoxypropan-2-yl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157568
(4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158050
(4E)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-N,3-dimethyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157643
(4E)-4-[(3-methoxybenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160568
(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-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157042
(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)-3-methyl-N-(5-methyl-2-pyridinyl)-4-[(4-nitrobenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156544

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CCC3)no1.
What is the InChIKey of (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?
The InChIKey is RNCSDGCLDYXGOL-ZVHZXABRSA-N. The full InChI is InChI=1S/C21H18ClN5O6/c1-10-8-17(26-33-10)23-21(29)19-11(2)18-14(4-3-5-16(18)32-19)24-25-20(28)12-6-7-13(22)15(9-12)27(30)31/h6-9H,3-5H2,1-2H3,(H,25,28)(H,23,26,29)/b24-14+.
What are the key properties of (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?
(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 has a molecular weight of 471.86 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 19157714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).