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

C27H29N3O3 — CID 19159807

IUPAC(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)C)oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2
InChIInChI=1S/C27H29N3O3/c1-17(2)28-27(32)25-18(3)23-21(15-10-16-22(23)33-25)29-30-26(31)24(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17,24H,10,15-16H2,1-3H3,(H,28,32)(H,30,31)/b29-21+
InChIKeyBUHDYTNTOAZMOX-XHLNEMQHSA-N
MW443.55 g/mol
LogP4.71
Rot. Bonds6

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

(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19159807) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19159807
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC(C)C)oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2
InChIInChI=1S/C27H29N3O3/c1-17(2)28-27(32)25-18(3)23-21(15-10-16-22(23)33-25)29-30-26(31)24(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17,24H,10,15-16H2,1-3H3,(H,28,32)(H,30,31)/b29-21+
InChIKeyBUHDYTNTOAZMOX-XHLNEMQHSA-N
XLogP4.71
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.71
H-Bond Donors ≤ 52
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-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159842
(4E)-N-(3-chlorophenyl)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159846
(4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156113
(4E)-N-(1-methoxypropan-2-yl)-3-methyl-4-(phenylcarbamothioylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19162435
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-propan-2-ylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161987
(4E)-4-(carbamoylhydrazinylidene)-3-methyl-N-(4-phenoxyphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161950
propan-2-yl (4E)-4-[(2-bromobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157058
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-phenyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156818
(4E)-4-(benzoylhydrazinylidene)-N-(2-methoxyethyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155055
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158349
propan-2-yl (4E)-4-[(4-fluorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19156218
N-[(E)-[2-(benzamidocarbamoyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenoxyacetamide
CID 19160195

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19159807) is (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC(C)C)oc2c1/C(=N/NC(=O)C(c1ccccc1)c1ccccc1)CCC2.
What is the InChIKey of (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is BUHDYTNTOAZMOX-XHLNEMQHSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-17(2)28-27(32)25-18(3)23-21(15-10-16-22(23)33-25)29-30-26(31)24(19-11-6-4-7-12-19)20-13-8-5-9-14-20/h4-9,11-14,17,24H,10,15-16H2,1-3H3,(H,28,32)(H,30,31)/b29-21+.
What are the key properties of (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(2,2-diphenylacetyl)hydrazinylidene]-3-methyl-N-propan-2-yl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19159807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).