(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate

C29H29NO3 — CID 19648224

IUPAC(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCCC(C)c1ccccc1OC(=O)c1cc(-c2ccc(OC)cc2)nc2c(C)cc(C)cc12
InChIInChI=1S/C29H29NO3/c1-6-19(3)23-9-7-8-10-27(23)33-29(31)25-17-26(21-11-13-22(32-5)14-12-21)30-28-20(4)15-18(2)16-24(25)28/h7-17,19H,6H2,1-5H3
InChIKeyPJSXJZADQMZCPX-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.26
Rot. Bonds6

About (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate

(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate (PubChem CID 19648224) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
PubChem CID19648224
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCCC(C)c1ccccc1OC(=O)c1cc(-c2ccc(OC)cc2)nc2c(C)cc(C)cc12
InChIInChI=1S/C29H29NO3/c1-6-19(3)23-9-7-8-10-27(23)33-29(31)25-17-26(21-11-13-22(32-5)14-12-21)30-28-20(4)15-18(2)16-24(25)28/h7-17,19H,6H2,1-5H3
InChIKeyPJSXJZADQMZCPX-UHFFFAOYSA-N
XLogP7.26
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.26
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-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648216
(2-chlorophenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648166
(3,4-dimethylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648258
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648206
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
quinolin-8-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648243
(3,5-dimethylphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648301
quinolin-8-yl 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648116

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
The IUPAC name of (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate (CID 19648224) is (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate is CCC(C)c1ccccc1OC(=O)c1cc(-c2ccc(OC)cc2)nc2c(C)cc(C)cc12.
What is the InChIKey of (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
The InChIKey is PJSXJZADQMZCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-6-19(3)23-9-7-8-10-27(23)33-29(31)25-17-26(21-11-13-22(32-5)14-12-21)30-28-20(4)15-18(2)16-24(25)28/h7-17,19H,6H2,1-5H3.
What are the key properties of (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).