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

C32H37NO4 — CID 90377391

IUPAC2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c3c2NC(=O)CC3)cc1C
InChIInChI=1S/C32H37NO4/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/h9-12,15-16,30H,13-14H2,1-8H3,(H,33,34)(H,35,36)
InChIKeyISBHLEUUFLJRCE-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.39
Rot. Bonds5

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

2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377391) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-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-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377391
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c3c2NC(=O)CC3)cc1C
InChIInChI=1S/C32H37NO4/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/h9-12,15-16,30H,13-14H2,1-8H3,(H,33,34)(H,35,36)
InChIKeyISBHLEUUFLJRCE-UHFFFAOYSA-N
XLogP7.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.39
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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377391) is 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-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-3,4-dihydro-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-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c3c2NC(=O)CC3)cc1C.
What is the InChIKey of 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ISBHLEUUFLJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/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/h9-12,15-16,30H,13-14H2,1-8H3,(H,33,34)(H,35,36).
What are the key properties of 2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 499.65 g/mol, XLogP of 7.39, 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-3,4-dihydro-1H-quinolin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).