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

C21H19BrClNO3 — CID 24799204

IUPAC(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)C)C(=O)O
InChIInChI=1S/C21H19BrClNO3/c1-11(2)27-20(21(25)26)18-12(3)24-17-9-6-14(22)10-16(17)19(18)13-4-7-15(23)8-5-13/h4-11,20H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyRNMUAYDAHDEZHP-FQEVSTJZSA-N
MW448.74 g/mol
LogP6.18
Rot. Bonds5

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

(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid (PubChem CID 24799204) has the molecular formula C21H19BrClNO3 and a molecular weight of 448.74 g/mol. Its IUPAC name is (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid.

Molecular Properties

Compound Name(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid
PubChem CID24799204
Molecular FormulaC21H19BrClNO3
Molecular Weight448.74 g/mol
Exact Mass447.02
IUPAC Name(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid
SMILESCc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)C)C(=O)O
InChIInChI=1S/C21H19BrClNO3/c1-11(2)27-20(21(25)26)18-12(3)24-17-9-6-14(22)10-16(17)19(18)13-4-7-15(23)8-5-13/h4-11,20H,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyRNMUAYDAHDEZHP-FQEVSTJZSA-N
XLogP6.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 56.18
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-propan-2-yloxyacetic acid?
The IUPAC name of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid (CID 24799204) is (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid.
What is the SMILES notation for (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid?
The canonical SMILES for (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid is Cc1nc2ccc(Br)cc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid?
The InChIKey is RNMUAYDAHDEZHP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H19BrClNO3/c1-11(2)27-20(21(25)26)18-12(3)24-17-9-6-14(22)10-16(17)19(18)13-4-7-15(23)8-5-13/h4-11,20H,1-3H3,(H,25,26)/t20-/m0/s1.
What are the key properties of (2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid?
(2S)-2-[6-bromo-4-(4-chlorophenyl)-2-methylquinolin-3-yl]-2-propan-2-yloxyacetic acid has a molecular weight of 448.74 g/mol, XLogP of 6.18, 5 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-propan-2-yloxyacetic acid is sourced from PubChem (CID 24799204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).