(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate

C28H27NO3 — CID 19648476

IUPAC(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCOc1ccc(-c2nc3c(C)cc(C)cc3c(C(=O)Oc3cccc(C)c3C)c2C)cc1
InChIInChI=1S/C28H27NO3/c1-16-14-18(3)26-23(15-16)25(28(30)32-24-9-7-8-17(2)19(24)4)20(5)27(29-26)21-10-12-22(31-6)13-11-21/h7-15H,1-6H3
InChIKeyYYIFFKRFVUVTMR-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.67
Rot. Bonds4

About (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate

(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate (PubChem CID 19648476) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate
PubChem CID19648476
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate
SMILESCOc1ccc(-c2nc3c(C)cc(C)cc3c(C(=O)Oc3cccc(C)c3C)c2C)cc1
InChIInChI=1S/C28H27NO3/c1-16-14-18(3)26-23(15-16)25(28(30)32-24-9-7-8-17(2)19(24)4)20(5)27(29-26)21-10-12-22(31-6)13-11-21/h7-15H,1-6H3
InChIKeyYYIFFKRFVUVTMR-UHFFFAOYSA-N
XLogP6.67
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648426
(2-acetylphenyl) 3,6,8-trimethyl-2-(4-phenylmethoxyphenyl)quinoline-4-carboxylate
CID 19648458
quinolin-8-yl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648374
N-(3,5-dimethylphenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648086
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 17258128
N-(4-bromophenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648072
methyl 2-(3-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 19648439
N-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648060
N-(4-bromo-2-methylphenyl)-2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxamide
CID 19648097
2-methylpropyl 3,6,8-trimethyl-2-phenylquinoline-4-carboxylate
CID 19648393
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648224

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The IUPAC name of (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate (CID 19648476) is (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate.
What is the SMILES notation for (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The canonical SMILES for (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate is COc1ccc(-c2nc3c(C)cc(C)cc3c(C(=O)Oc3cccc(C)c3C)c2C)cc1.
What is the InChIKey of (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate?
The InChIKey is YYIFFKRFVUVTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-16-14-18(3)26-23(15-16)25(28(30)32-24-9-7-8-17(2)19(24)4)20(5)27(29-26)21-10-12-22(31-6)13-11-21/h7-15H,1-6H3.
What are the key properties of (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate?
(2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 6.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 2-(4-methoxyphenyl)-3,6,8-trimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).