(2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C27H30ClNO3 — CID 56593456

IUPAC(2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CCC3CC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H30ClNO3/c1-16-15-22-21(14-13-20(29-22)12-7-17-5-6-17)24(18-8-10-19(28)11-9-18)23(16)25(26(30)31)32-27(2,3)4/h8-11,13-15,17,25H,5-7,12H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKeyLDZVZONSSBAOTO-VWLOTQADSA-N
MW451.99 g/mol
LogP7.15
Rot. Bonds7

About (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 56593456) has the molecular formula C27H30ClNO3 and a molecular weight of 451.99 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID56593456
Molecular FormulaC27H30ClNO3
Molecular Weight451.99 g/mol
Exact Mass451.19
IUPAC Name(2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(CCC3CC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H30ClNO3/c1-16-15-22-21(14-13-20(29-22)12-7-17-5-6-17)24(18-8-10-19(28)11-9-18)23(16)25(26(30)31)32-27(2,3)4/h8-11,13-15,17,25H,5-7,12H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKeyLDZVZONSSBAOTO-VWLOTQADSA-N
XLogP7.15
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 56593456) is (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(CCC3CC3)ccc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LDZVZONSSBAOTO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H30ClNO3/c1-16-15-22-21(14-13-20(29-22)12-7-17-5-6-17)24(18-8-10-19(28)11-9-18)23(16)25(26(30)31)32-27(2,3)4/h8-11,13-15,17,25H,5-7,12H2,1-4H3,(H,30,31)/t25-/m0/s1.
What are the key properties of (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 451.99 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-chlorophenyl)-2-(2-cyclopropylethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 56593456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).