(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C22H21N3O4 — CID 19158835

IUPAC(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccco1)CCC2
InChIInChI=1S/C22H21N3O4/c1-13-7-3-4-8-15(13)23-22(27)20-14(2)19-16(9-5-10-17(19)29-20)24-25-21(26)18-11-6-12-28-18/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyYYSUKDAPIFKMTD-LFVJCYFKSA-N
MW391.43 g/mol
LogP4.21
Rot. Bonds4

About (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158835) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19158835
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccco1)CCC2
InChIInChI=1S/C22H21N3O4/c1-13-7-3-4-8-15(13)23-22(27)20-14(2)19-16(9-5-10-17(19)29-20)24-25-21(26)18-11-6-12-28-18/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,23,27)(H,25,26)/b24-16+
InChIKeyYYSUKDAPIFKMTD-LFVJCYFKSA-N
XLogP4.21
TPSA96.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-[[(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158824
(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156819
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
(4E)-N-(2,5-dimethoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158765
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(5-methyl-2-pyridinyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158896
(4E)-4-(furan-2-carbonylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158806
(4E)-N-(3-chlorophenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158840
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757
(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158817
N-[(E)-[2-[(furan-2-carbonylamino)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]-2-phenylacetamide
CID 19160042
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
(4E)-N-(2,5-dimethylphenyl)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159971

Frequently Asked Questions

What is the IUPAC name of (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158835) is (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccco1)CCC2.
What is the InChIKey of (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is YYSUKDAPIFKMTD-LFVJCYFKSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-13-7-3-4-8-15(13)23-22(27)20-14(2)19-16(9-5-10-17(19)29-20)24-25-21(26)18-11-6-12-28-18/h3-4,6-8,11-12H,5,9-10H2,1-2H3,(H,23,27)(H,25,26)/b24-16+.
What are the key properties of (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).