6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid

C20H16Cl2FNO2 — CID 123517968

IUPAC6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid
SMILESCc1cc(Cl)cc2c(-c3ccc(F)c(Cl)c3)c(C(=O)O)c(C(C)C)nc12
InChIInChI=1S/C20H16Cl2FNO2/c1-9(2)18-17(20(25)26)16(11-4-5-15(23)14(22)7-11)13-8-12(21)6-10(3)19(13)24-18/h4-9H,1-3H3,(H,25,26)
InChIKeyNVRPHYCHQVGLKT-UHFFFAOYSA-N
MW392.26 g/mol
LogP6.48
Rot. Bonds3

About 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid

6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 123517968) has the molecular formula C20H16Cl2FNO2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid
PubChem CID123517968
Molecular FormulaC20H16Cl2FNO2
Molecular Weight392.26 g/mol
Exact Mass391.05
IUPAC Name6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid
SMILESCc1cc(Cl)cc2c(-c3ccc(F)c(Cl)c3)c(C(=O)O)c(C(C)C)nc12
InChIInChI=1S/C20H16Cl2FNO2/c1-9(2)18-17(20(25)26)16(11-4-5-15(23)14(22)7-11)13-8-12(21)6-10(3)19(13)24-18/h4-9H,1-3H3,(H,25,26)
InChIKeyNVRPHYCHQVGLKT-UHFFFAOYSA-N
XLogP6.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.26
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid (CID 123517968) is 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid is Cc1cc(Cl)cc2c(-c3ccc(F)c(Cl)c3)c(C(=O)O)c(C(C)C)nc12.
What is the InChIKey of 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is NVRPHYCHQVGLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2FNO2/c1-9(2)18-17(20(25)26)16(11-4-5-15(23)14(22)7-11)13-8-12(21)6-10(3)19(13)24-18/h4-9H,1-3H3,(H,25,26).
What are the key properties of 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid?
6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 392.26 g/mol, XLogP of 6.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chloro-4-fluorophenyl)-8-methyl-2-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 123517968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).