7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid

C27H25NO3 — CID 162442478

IUPAC7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3n2)cc1
InChIInChI=1S/C27H25NO3/c1-27(2,3)20-10-5-17(6-11-20)19-9-14-22-23(26(29)30)16-24(28-25(22)15-19)18-7-12-21(31-4)13-8-18/h5-16H,1-4H3,(H,29,30)
InChIKeyATXWEASTYNFVHI-UHFFFAOYSA-N
MW411.50 g/mol
LogP6.57
Rot. Bonds4

About 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid

7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid (PubChem CID 162442478) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid.

Molecular Properties

Compound Name7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
PubChem CID162442478
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
SMILESCOc1ccc(-c2cc(C(=O)O)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3n2)cc1
InChIInChI=1S/C27H25NO3/c1-27(2,3)20-10-5-17(6-11-20)19-9-14-22-23(26(29)30)16-24(28-25(22)15-19)18-7-12-21(31-4)13-8-18/h5-16H,1-4H3,(H,29,30)
InChIKeyATXWEASTYNFVHI-UHFFFAOYSA-N
XLogP6.57
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 162442508
7-methoxy-2-[4-(trifluoromethoxy)phenyl]quinoline-4-carboxylic acid
CID 18073526
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
8-(4-methoxyphenyl)-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline-10-carboxylic acid
CID 18073731
6,7-dimethoxy-2-(4-methylphenyl)quinoline-4-carboxylic acid
CID 18073657
2-(4-acetyloxyphenyl)quinoline-4-carboxylic acid
CID 67205145
(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648216
7-methoxy-N-(4-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 164616063
2-(4-chlorophenyl)-6,7-dimethoxyquinoline-4-carboxylic acid
CID 18073642
2-[4-(4-propoxyphenyl)phenyl]-6-(trifluoromethyl)quinoline-4-carboxylic acid
CID 153380378
4-tert-butyl-7-methoxy-2-phenylquinoline
CID 59716951
2-(4-tert-butylphenyl)-6-chloroquinoline-4-carbonyl chloride
CID 46779410

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid?
The IUPAC name of 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid (CID 162442478) is 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid.
What is the SMILES notation for 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid?
The canonical SMILES for 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid is COc1ccc(-c2cc(C(=O)O)c3ccc(-c4ccc(C(C)(C)C)cc4)cc3n2)cc1.
What is the InChIKey of 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid?
The InChIKey is ATXWEASTYNFVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-27(2,3)20-10-5-17(6-11-20)19-9-14-22-23(26(29)30)16-24(28-25(22)15-19)18-7-12-21(31-4)13-8-18/h5-16H,1-4H3,(H,29,30).
What are the key properties of 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid?
7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid has a molecular weight of 411.50 g/mol, XLogP of 6.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butylphenyl)-2-(4-methoxyphenyl)quinoline-4-carboxylic acid is sourced from PubChem (CID 162442478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).