(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate

C28H27N3O3 — CID 18835343

IUPAC(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N\Nc3ccccc3)CC(C)(C)C4)c2n1
InChIInChI=1S/C28H27N3O3/c1-17-13-14-19-9-8-12-22(25(19)29-17)34-27(32)26-18(2)24-21(15-28(3,4)16-23(24)33-26)31-30-20-10-6-5-7-11-20/h5-14,30H,15-16H2,1-4H3/b31-21-
InChIKeyVCPJRXKSVOGLTN-YQYKVWLJSA-N
MW453.54 g/mol
LogP6.45
Rot. Bonds4

About (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate

(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate (PubChem CID 18835343) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
PubChem CID18835343
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
SMILESCc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N\Nc3ccccc3)CC(C)(C)C4)c2n1
InChIInChI=1S/C28H27N3O3/c1-17-13-14-19-9-8-12-22(25(19)29-17)34-27(32)26-18(2)24-21(15-28(3,4)16-23(24)33-26)31-30-20-10-6-5-7-11-20/h5-14,30H,15-16H2,1-4H3/b31-21-
InChIKeyVCPJRXKSVOGLTN-YQYKVWLJSA-N
XLogP6.45
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 56.45
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

(3,5-dimethylphenyl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835226
azepan-1-yl-[(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-yl]methanone
CID 18835267
(2-methylquinolin-8-yl) (4E)-3-methyl-4-(pyridine-2-carbonylhydrazinylidene)-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158713
phenyl (4Z)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxylate
CID 18835849
(4Z)-N-(4-iodophenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835306
(2-methylquinolin-8-yl) (4E)-4-[(2,4-dinitrophenyl)hydrazinylidene]-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19159383
(4Z)-N-(4-acetylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835310
(4Z)-N-(1,3-benzothiazol-2-yl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835280
(4Z)-N-(2,4-dimethylphenyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835221
(4Z)-N'-(3-chlorobenzoyl)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18835326
(2-methylquinolin-8-yl) (4E)-4-(furan-2-carbonylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxylate
CID 19158881
(4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-N-[2-(trifluoromethyl)phenyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835245

Frequently Asked Questions

What is the IUPAC name of (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate (CID 18835343) is (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate is Cc1ccc2cccc(OC(=O)c3oc4c(c3C)/C(=N\Nc3ccccc3)CC(C)(C)C4)c2n1.
What is the InChIKey of (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is VCPJRXKSVOGLTN-YQYKVWLJSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-17-13-14-19-9-8-12-22(25(19)29-17)34-27(32)26-18(2)24-21(15-28(3,4)16-23(24)33-26)31-30-20-10-6-5-7-11-20/h5-14,30H,15-16H2,1-4H3/b31-21-.
What are the key properties of (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate?
(2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 6.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylquinolin-8-yl) (4Z)-3,6,6-trimethyl-4-(phenylhydrazinylidene)-5,7-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18835343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).