ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

C25H24N4O5 — CID 19158720

IUPACethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C25H24N4O5/c1-3-33-25(32)16-9-4-5-10-17(16)27-24(31)22-15(2)21-18(12-8-13-20(21)34-22)28-29-23(30)19-11-6-7-14-26-19/h4-7,9-11,14H,3,8,12-13H2,1-2H3,(H,27,31)(H,29,30)/b28-18+
InChIKeyNZCDXAHAVOAAAF-MTDXEUNCSA-N
MW460.49 g/mol
LogP3.88
Rot. Bonds6

About ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate

ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19158720) has the molecular formula C25H24N4O5 and a molecular weight of 460.49 g/mol. Its IUPAC name is ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19158720
Molecular FormulaC25H24N4O5
Molecular Weight460.49 g/mol
Exact Mass460.17
IUPAC Nameethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2
InChIInChI=1S/C25H24N4O5/c1-3-33-25(32)16-9-4-5-10-17(16)27-24(31)22-15(2)21-18(12-8-13-20(21)34-22)28-29-23(30)19-11-6-7-14-26-19/h4-7,9-11,14H,3,8,12-13H2,1-2H3,(H,27,31)(H,29,30)/b28-18+
InChIKeyNZCDXAHAVOAAAF-MTDXEUNCSA-N
XLogP3.88
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156368
ethyl 2-[[(4E)-4-[(2-methoxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157376
N-[(E)-[3-methyl-2-[(2-methylphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158667
ethyl 2-[[(4E)-4-[(3-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19157544
N-[(E)-[2-[(2-methoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158670
N-[(E)-[3-methyl-2-[(3-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158591
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158676
N-[(E)-[2-[(2,4-difluorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158724
N-[(E)-[3-methyl-2-[(4-phenoxyphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158594
methyl 2-[[(4E)-3-methyl-4-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159998
ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156809
methyl 2-[[(4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19158824

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19158720) is ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)c1oc2c(c1C)/C(=N/NC(=O)c1ccccn1)CCC2.
What is the InChIKey of ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is NZCDXAHAVOAAAF-MTDXEUNCSA-N. The full InChI is InChI=1S/C25H24N4O5/c1-3-33-25(32)16-9-4-5-10-17(16)27-24(31)22-15(2)21-18(12-8-13-20(21)34-22)28-29-23(30)19-11-6-7-14-26-19/h4-7,9-11,14H,3,8,12-13H2,1-2H3,(H,27,31)(H,29,30)/b28-18+.
What are the key properties of ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 460.49 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19158720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).