(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate

C29H29NO3 — CID 19648216

IUPAC(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C29H29NO3/c1-18-15-19(2)27-24(16-18)25(17-26(30-27)20-7-11-22(32-6)12-8-20)28(31)33-23-13-9-21(10-14-23)29(3,4)5/h7-17H,1-6H3
InChIKeyTXOOTCNEPAWMMF-UHFFFAOYSA-N
MW439.56 g/mol
LogP7.04
Rot. Bonds4

About (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate

(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate (PubChem CID 19648216) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
PubChem CID19648216
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Name(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3)c3cc(C)cc(C)c3n2)cc1
InChIInChI=1S/C29H29NO3/c1-18-15-19(2)27-24(16-18)25(17-26(30-27)20-7-11-22(32-6)12-8-20)28(31)33-23-13-9-21(10-14-23)29(3,4)5/h7-17H,1-6H3
InChIKeyTXOOTCNEPAWMMF-UHFFFAOYSA-N
XLogP7.04
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 57.04
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-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648142
(3,4-dimethylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648258
2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carbonyl chloride
CID 46779377
(4-methoxycarbonylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648192
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
(3,5-dimethylphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648301
(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648206
(2-butan-2-ylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648224
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxamide
CID 19647611

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
The IUPAC name of (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate (CID 19648216) is (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)Oc3ccc(C(C)(C)C)cc3)c3cc(C)cc(C)c3n2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
The InChIKey is TXOOTCNEPAWMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c1-18-15-19(2)27-24(16-18)25(17-26(30-27)20-7-11-22(32-6)12-8-20)28(31)33-23-13-9-21(10-14-23)29(3,4)5/h7-17H,1-6H3.
What are the key properties of (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate?
(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).