(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H27ClN2O4 — CID 68585906

IUPAC(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)Nc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H27ClN2O4/c1-17-16-23-21(14-15-22(32-23)27(33)31-20-8-6-5-7-9-20)25(18-10-12-19(30)13-11-18)24(17)26(28(34)35)36-29(2,3)4/h5-16,26H,1-4H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKeyCIFJRRGEDBDUNX-SANMLTNESA-N
MW503.00 g/mol
LogP7.06
Rot. Bonds6

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 68585906) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID68585906
Molecular FormulaC29H27ClN2O4
Molecular Weight503.00 g/mol
Exact Mass502.17
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(=O)Nc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C29H27ClN2O4/c1-17-16-23-21(14-15-22(32-23)27(33)31-20-8-6-5-7-9-20)25(18-10-12-19(30)13-11-18)24(17)26(28(34)35)36-29(2,3)4/h5-16,26H,1-4H3,(H,31,33)(H,34,35)/t26-/m0/s1
InChIKeyCIFJRRGEDBDUNX-SANMLTNESA-N
XLogP7.06
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.00
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 68585906) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(=O)Nc3ccccc3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CIFJRRGEDBDUNX-SANMLTNESA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-17-16-23-21(14-15-22(32-23)27(33)31-20-8-6-5-7-9-20)25(18-10-12-19(30)13-11-18)24(17)26(28(34)35)36-29(2,3)4/h5-16,26H,1-4H3,(H,31,33)(H,34,35)/t26-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 503.00 g/mol, XLogP of 7.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-(phenylcarbamoyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 68585906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).