2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H35NO4 — CID 86575543

IUPAC2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3[nH]c(=O)ccc3c2C(OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C32H35NO4/c1-17-9-11-22(15-19(17)3)26-21(5)27(23-12-10-18(2)20(4)16-23)29-24(13-14-25(34)33-29)28(26)30(31(35)36)37-32(6,7)8/h9-16,30H,1-8H3,(H,33,34)(H,35,36)
InChIKeyKLKWVKANSJKLBP-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.34
Rot. Bonds5

About 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575543) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575543
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3[nH]c(=O)ccc3c2C(OC(C)(C)C)C(=O)O)cc1C
InChIInChI=1S/C32H35NO4/c1-17-9-11-22(15-19(17)3)26-21(5)27(23-12-10-18(2)20(4)16-23)29-24(13-14-25(34)33-29)28(26)30(31(35)36)37-32(6,7)8/h9-16,30H,1-8H3,(H,33,34)(H,35,36)
InChIKeyKLKWVKANSJKLBP-UHFFFAOYSA-N
XLogP7.34
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575543) is 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c3[nH]c(=O)ccc3c2C(OC(C)(C)C)C(=O)O)cc1C.
What is the InChIKey of 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KLKWVKANSJKLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-17-9-11-22(15-19(17)3)26-21(5)27(23-12-10-18(2)20(4)16-23)29-24(13-14-25(34)33-29)28(26)30(31(35)36)37-32(6,7)8/h9-16,30H,1-8H3,(H,33,34)(H,35,36).
What are the key properties of 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 497.64 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).