(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C22H22ClNO3 — CID 56644221

IUPAC(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cccnc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H22ClNO3/c1-13-12-15-6-5-11-24-19(15)18(14-7-9-16(23)10-8-14)17(13)20(21(25)26)27-22(2,3)4/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1
InChIKeyNNSSSUGHVQHRMR-FQEVSTJZSA-N
MW383.88 g/mol
LogP5.80
Rot. Bonds4

About (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56644221) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56644221
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2cccnc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C22H22ClNO3/c1-13-12-15-6-5-11-24-19(15)18(14-7-9-16(23)10-8-14)17(13)20(21(25)26)27-22(2,3)4/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1
InChIKeyNNSSSUGHVQHRMR-FQEVSTJZSA-N
XLogP5.80
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56644221) is (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2cccnc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is NNSSSUGHVQHRMR-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClNO3/c1-13-12-15-6-5-11-24-19(15)18(14-7-9-16(23)10-8-14)17(13)20(21(25)26)27-22(2,3)4/h5-12,20H,1-4H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 383.88 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[8-(4-chlorophenyl)-6-methylquinolin-7-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56644221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).