(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C17H16Cl2N4O3 — CID 19162017

IUPAC(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2Cl)oc2c1/C(=N/NC(N)=O)CCC2
InChIInChI=1S/C17H16Cl2N4O3/c1-8-13-10(22-23-17(20)25)5-3-7-12(13)26-15(8)16(24)21-11-6-2-4-9(18)14(11)19/h2,4,6H,3,5,7H2,1H3,(H,21,24)(H3,20,23,25)/b22-10+
InChIKeySXNSNFSVGFEGAA-LSHDLFTRSA-N
MW395.25 g/mol
LogP3.86
Rot. Bonds3

About (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19162017) has the molecular formula C17H16Cl2N4O3 and a molecular weight of 395.25 g/mol. Its IUPAC name is (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19162017
Molecular FormulaC17H16Cl2N4O3
Molecular Weight395.25 g/mol
Exact Mass394.06
IUPAC Name(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2cccc(Cl)c2Cl)oc2c1/C(=N/NC(N)=O)CCC2
InChIInChI=1S/C17H16Cl2N4O3/c1-8-13-10(22-23-17(20)25)5-3-7-12(13)26-15(8)16(24)21-11-6-2-4-9(18)14(11)19/h2,4,6H,3,5,7H2,1H3,(H,21,24)(H3,20,23,25)/b22-10+
InChIKeySXNSNFSVGFEGAA-LSHDLFTRSA-N
XLogP3.86
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.86
H-Bond Donors ≤ 53
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)-N-(2,3-dichlorophenyl)-3-methyl-4-[(4-phenylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19160675
(4E)-N-(2,3-dichlorophenyl)-3-methyl-4-(naphthalene-1-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157821
(4E)-4-(benzenesulfonylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159499
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
(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-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159842
(4E)-4-[(4-bromobenzoyl)hydrazinylidene]-N-(2-chlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155980
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-propan-2-ylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161987
(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-N-(2,5-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157484
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161950

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19162017) is (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2cccc(Cl)c2Cl)oc2c1/C(=N/NC(N)=O)CCC2.
What is the InChIKey of (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is SXNSNFSVGFEGAA-LSHDLFTRSA-N. The full InChI is InChI=1S/C17H16Cl2N4O3/c1-8-13-10(22-23-17(20)25)5-3-7-12(13)26-15(8)16(24)21-11-6-2-4-9(18)14(11)19/h2,4,6H,3,5,7H2,1H3,(H,21,24)(H3,20,23,25)/b22-10+.
What are the key properties of (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 395.25 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(carbamoylhydrazinylidene)-N-(2,3-dichlorophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19162017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).