(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid

C19H15BrClNO3 — CID 24800073

IUPAC(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid
SMILESCO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyBNDPDYQQAJUJPY-SFHVURJKSA-N
MW420.69 g/mol
LogP5.40
Rot. Bonds4

About (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid

(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid (PubChem CID 24800073) has the molecular formula C19H15BrClNO3 and a molecular weight of 420.69 g/mol. Its IUPAC name is (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid
PubChem CID24800073
Molecular FormulaC19H15BrClNO3
Molecular Weight420.69 g/mol
Exact Mass418.99
IUPAC Name(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid
SMILESCO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1
InChIKeyBNDPDYQQAJUJPY-SFHVURJKSA-N
XLogP5.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.69
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid?
The IUPAC name of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid (CID 24800073) is (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid.
What is the SMILES notation for (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid?
The canonical SMILES for (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid is CO[C@H](C(=O)O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid?
The InChIKey is BNDPDYQQAJUJPY-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid?
(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid has a molecular weight of 420.69 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-methoxyacetic acid is sourced from PubChem (CID 24800073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).