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

C28H24N4O5 — CID 19162878

IUPACmethyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)cc1
InChIInChI=1S/C28H24N4O5/c1-16-24-21(31-32-26(33)22-15-12-17-6-3-4-7-20(17)30-22)8-5-9-23(24)37-25(16)27(34)29-19-13-10-18(11-14-19)28(35)36-2/h3-4,6-7,10-15H,5,8-9H2,1-2H3,(H,29,34)(H,32,33)/b31-21+
InChIKeyNHBHTDQQERLATQ-NJZRLIGZSA-N
MW496.52 g/mol
LogP4.65
Rot. Bonds5

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

methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (PubChem CID 19162878) has the molecular formula C28H24N4O5 and a molecular weight of 496.52 g/mol. Its IUPAC name is methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
PubChem CID19162878
Molecular FormulaC28H24N4O5
Molecular Weight496.52 g/mol
Exact Mass496.17
IUPAC Namemethyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)cc1
InChIInChI=1S/C28H24N4O5/c1-16-24-21(31-32-26(33)22-15-12-17-6-3-4-7-20(17)30-22)8-5-9-23(24)37-25(16)27(34)29-19-13-10-18(11-14-19)28(35)36-2/h3-4,6-7,10-15H,5,8-9H2,1-2H3,(H,29,34)(H,32,33)/b31-21+
InChIKeyNHBHTDQQERLATQ-NJZRLIGZSA-N
XLogP4.65
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.65
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 methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162804
N-[(E)-[3-methyl-2-[(5-methyl-2-pyridinyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162923
N-[(E)-[2-[(2,4-dimethoxyphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162843
(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162800
(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930
N-[(E)-[2-[(4-chlorophenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158676
N-[(E)-[3-methyl-2-[(4-phenoxyphenyl)carbamoyl]-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-2-carboxamide
CID 19158594
ethyl 4-[[(4E)-4-[(2-chlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19156809
methyl 4-[[(4E)-3-methyl-4-[(4-methylphenyl)sulfonylhydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19159689
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162918
(4E)-N-(4-methoxyphenyl)-3-methyl-4-[(3-methylbenzoyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19155488
(4E)-4-[(4-hydroxybenzoyl)hydrazinylidene]-N-(4-iodophenyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
CID 19156326

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate (CID 19162878) is methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)cc1.
What is the InChIKey of methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
The InChIKey is NHBHTDQQERLATQ-NJZRLIGZSA-N. The full InChI is InChI=1S/C28H24N4O5/c1-16-24-21(31-32-26(33)22-15-12-17-6-3-4-7-20(17)30-22)8-5-9-23(24)37-25(16)27(34)29-19-13-10-18(11-14-19)28(35)36-2/h3-4,6-7,10-15H,5,8-9H2,1-2H3,(H,29,34)(H,32,33)/b31-21+.
What are the key properties of methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate?
methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate has a molecular weight of 496.52 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate is sourced from PubChem (CID 19162878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).