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

C25H27N3O5 — CID 19158817

IUPAC(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccco2)CCC3)cc1
InChIInChI=1S/C25H27N3O5/c1-3-4-14-31-18-12-10-17(11-13-18)26-25(30)23-16(2)22-19(7-5-8-20(22)33-23)27-28-24(29)21-9-6-15-32-21/h6,9-13,15H,3-5,7-8,14H2,1-2H3,(H,26,30)(H,28,29)/b27-19+
InChIKeyJEKUKUUWFYZQGX-ZXVVBBHZSA-N
MW449.51 g/mol
LogP5.08
Rot. Bonds8

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

(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19158817) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19158817
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Name(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccco2)CCC3)cc1
InChIInChI=1S/C25H27N3O5/c1-3-4-14-31-18-12-10-17(11-13-18)26-25(30)23-16(2)22-19(7-5-8-20(22)33-23)27-28-24(29)21-9-6-15-32-21/h6,9-13,15H,3-5,7-8,14H2,1-2H3,(H,26,30)(H,28,29)/b27-19+
InChIKeyJEKUKUUWFYZQGX-ZXVVBBHZSA-N
XLogP5.08
TPSA106.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-ethylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158903
5-bromo-N-[(E)-[2-[(4-butoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-3-carboxamide
CID 19160831
(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-(2-methylphenyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158835
(4E)-N-(2,5-dimethoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158765
(4-methylphenyl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158884
(4E)-N-(4-butoxyphenyl)-3-methyl-4-[(4-nitrophenyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19159153
(4E)-N-(4-butoxyphenyl)-4-[(4-chloro-3-nitrobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19157641
(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-(4-ethoxyphenyl)-3-methyl-4-(phenylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19161871
(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-N-(pyridin-2-ylmethyl)-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19158757

Frequently Asked Questions

What is the IUPAC name of (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19158817) is (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCCCOc1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccco2)CCC3)cc1.
What is the InChIKey of (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is JEKUKUUWFYZQGX-ZXVVBBHZSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-3-4-14-31-18-12-10-17(11-13-18)26-25(30)23-16(2)22-19(7-5-8-20(22)33-23)27-28-24(29)21-9-6-15-32-21/h6,9-13,15H,3-5,7-8,14H2,1-2H3,(H,26,30)(H,28,29)/b27-19+.
What are the key properties of (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-(4-butoxyphenyl)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19158817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).