4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid

C28H25Cl2NO2 — CID 67312219

IUPAC4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid
SMILESCCC[C@H](c1ccc(C(=O)O)cc1)C(c1ccc(Cl)cc1)c1ccnc2c(C)cc(Cl)cc12
InChIInChI=1S/C28H25Cl2NO2/c1-3-4-23(18-5-7-20(8-6-18)28(32)33)26(19-9-11-21(29)12-10-19)24-13-14-31-27-17(2)15-22(30)16-25(24)27/h5-16,23,26H,3-4H2,1-2H3,(H,32,33)/t23-,26?/m1/s1
InChIKeyPRTUWMMOKLUWLH-GEPVFLLWSA-N
MW478.42 g/mol
LogP8.26
Rot. Bonds7

About 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid

4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid (PubChem CID 67312219) has the molecular formula C28H25Cl2NO2 and a molecular weight of 478.42 g/mol. Its IUPAC name is 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid
PubChem CID67312219
Molecular FormulaC28H25Cl2NO2
Molecular Weight478.42 g/mol
Exact Mass477.13
IUPAC Name4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid
SMILESCCC[C@H](c1ccc(C(=O)O)cc1)C(c1ccc(Cl)cc1)c1ccnc2c(C)cc(Cl)cc12
InChIInChI=1S/C28H25Cl2NO2/c1-3-4-23(18-5-7-20(8-6-18)28(32)33)26(19-9-11-21(29)12-10-19)24-13-14-31-27-17(2)15-22(30)16-25(24)27/h5-16,23,26H,3-4H2,1-2H3,(H,32,33)/t23-,26?/m1/s1
InChIKeyPRTUWMMOKLUWLH-GEPVFLLWSA-N
XLogP8.26
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid?
The IUPAC name of 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid (CID 67312219) is 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid?
The canonical SMILES for 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid is CCC[C@H](c1ccc(C(=O)O)cc1)C(c1ccc(Cl)cc1)c1ccnc2c(C)cc(Cl)cc12.
What is the InChIKey of 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid?
The InChIKey is PRTUWMMOKLUWLH-GEPVFLLWSA-N. The full InChI is InChI=1S/C28H25Cl2NO2/c1-3-4-23(18-5-7-20(8-6-18)28(32)33)26(19-9-11-21(29)12-10-19)24-13-14-31-27-17(2)15-22(30)16-25(24)27/h5-16,23,26H,3-4H2,1-2H3,(H,32,33)/t23-,26?/m1/s1.
What are the key properties of 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid?
4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid has a molecular weight of 478.42 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-1-(6-chloro-8-methylquinolin-4-yl)-1-(4-chlorophenyl)pentan-2-yl]benzoic acid is sourced from PubChem (CID 67312219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).