(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

C28H25N3O4 — CID 19162800

IUPAC(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)c1
InChIInChI=1S/C28H25N3O4/c1-16-13-17(2)15-20(14-16)34-28(33)26-18(3)25-22(9-6-10-24(25)35-26)30-31-27(32)23-12-11-19-7-4-5-8-21(19)29-23/h4-5,7-8,11-15H,6,9-10H2,1-3H3,(H,31,32)/b30-22+
InChIKeyHFWSNVYMHATJEJ-JBASAIQMSA-N
MW467.53 g/mol
LogP5.44
Rot. Bonds4

About (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate

(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (PubChem CID 19162800) has the molecular formula C28H25N3O4 and a molecular weight of 467.53 g/mol. Its IUPAC name is (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
PubChem CID19162800
Molecular FormulaC28H25N3O4
Molecular Weight467.53 g/mol
Exact Mass467.18
IUPAC Name(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
SMILESCc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)c1
InChIInChI=1S/C28H25N3O4/c1-16-13-17(2)15-20(14-16)34-28(33)26-18(3)25-22(9-6-10-24(25)35-26)30-31-27(32)23-12-11-19-7-4-5-8-21(19)29-23/h4-5,7-8,11-15H,6,9-10H2,1-3H3,(H,31,32)/b30-22+
InChIKeyHFWSNVYMHATJEJ-JBASAIQMSA-N
XLogP5.44
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162930
(3,5-dimethylphenyl) (4E)-4-(benzoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19155077
N-[(E)-[2-[(2-methoxy-5-methylphenyl)carbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162804
methyl 4-[[(4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carbonyl]amino]benzoate
CID 19162878
(5-bromoquinolin-8-yl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19162918
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-[(2-phenylacetyl)hydrazinylidene]-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159947
naphthalen-2-yl (4E)-4-[(2-hydroxybenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19163147
(3,5-dimethylphenyl) (4E)-4-[(2,4-dichlorobenzoyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19157933
(2-methylquinolin-8-yl) (4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158713
N-[(E)-[2-(6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]quinoline-2-carboxamide
CID 19162809

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The IUPAC name of (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate (CID 19162800) is (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The canonical SMILES for (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is Cc1cc(C)cc(OC(=O)c2oc3c(c2C)/C(=N/NC(=O)c2ccc4ccccc4n2)CCC3)c1.
What is the InChIKey of (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
The InChIKey is HFWSNVYMHATJEJ-JBASAIQMSA-N. The full InChI is InChI=1S/C28H25N3O4/c1-16-13-17(2)15-20(14-16)34-28(33)26-18(3)25-22(9-6-10-24(25)35-26)30-31-27(32)23-12-11-19-7-4-5-8-21(19)29-23/h4-5,7-8,11-15H,6,9-10H2,1-3H3,(H,31,32)/b30-22+.
What are the key properties of (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate?
(3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate has a molecular weight of 467.53 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) (4E)-3-methyl-4-(quinoline-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19162800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).