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

C19H13Cl3FNO2 — CID 71556820

IUPAC6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)c1nc2c(Cl)cc(Cl)cc2c(-c2ccc(F)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C19H13Cl3FNO2/c1-8(2)17-16(19(25)26)15(9-3-4-14(23)12(21)5-9)11-6-10(20)7-13(22)18(11)24-17/h3-8H,1-2H3,(H,25,26)
InChIKeyHAWWJYIJODDHGV-UHFFFAOYSA-N
MW412.68 g/mol
LogP6.82
Rot. Bonds3

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

6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid (PubChem CID 71556820) has the molecular formula C19H13Cl3FNO2 and a molecular weight of 412.68 g/mol. Its IUPAC name is 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid
PubChem CID71556820
Molecular FormulaC19H13Cl3FNO2
Molecular Weight412.68 g/mol
Exact Mass411.00
IUPAC Name6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid
SMILESCC(C)c1nc2c(Cl)cc(Cl)cc2c(-c2ccc(F)c(Cl)c2)c1C(=O)O
InChIInChI=1S/C19H13Cl3FNO2/c1-8(2)17-16(19(25)26)15(9-3-4-14(23)12(21)5-9)11-6-10(20)7-13(22)18(11)24-17/h3-8H,1-2H3,(H,25,26)
InChIKeyHAWWJYIJODDHGV-UHFFFAOYSA-N
XLogP6.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.68
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid?
The IUPAC name of 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid (CID 71556820) is 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid.
What is the SMILES notation for 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid?
The canonical SMILES for 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid is CC(C)c1nc2c(Cl)cc(Cl)cc2c(-c2ccc(F)c(Cl)c2)c1C(=O)O.
What is the InChIKey of 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid?
The InChIKey is HAWWJYIJODDHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl3FNO2/c1-8(2)17-16(19(25)26)15(9-3-4-14(23)12(21)5-9)11-6-10(20)7-13(22)18(11)24-17/h3-8H,1-2H3,(H,25,26).
What are the key properties of 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid?
6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid has a molecular weight of 412.68 g/mol, XLogP of 6.82, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4-(3-chloro-4-fluorophenyl)-2-propan-2-ylquinoline-3-carboxylic acid is sourced from PubChem (CID 71556820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).