2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid

C30H26Cl3FN2O3 — CID 23532607

IUPAC2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIInChI=1S/C30H26Cl3FN2O3/c1-30(2,29(38)39)35-12-10-17(11-13-35)18-14-22(20-7-6-19(34)16-25(20)33)21-8-9-27(37)36(26(21)15-18)28-23(31)4-3-5-24(28)32/h3-9,14-17H,10-13H2,1-2H3,(H,38,39)
InChIKeyRMAKFNMXUQPJOV-UHFFFAOYSA-N
MW587.91 g/mol
LogP7.80
Rot. Bonds5

About 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid

2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid (PubChem CID 23532607) has the molecular formula C30H26Cl3FN2O3 and a molecular weight of 587.91 g/mol. Its IUPAC name is 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid
PubChem CID23532607
Molecular FormulaC30H26Cl3FN2O3
Molecular Weight587.91 g/mol
Exact Mass586.10
IUPAC Name2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1
InChIInChI=1S/C30H26Cl3FN2O3/c1-30(2,29(38)39)35-12-10-17(11-13-35)18-14-22(20-7-6-19(34)16-25(20)33)21-8-9-27(37)36(26(21)15-18)28-23(31)4-3-5-24(28)32/h3-9,14-17H,10-13H2,1-2H3,(H,38,39)
InChIKeyRMAKFNMXUQPJOV-UHFFFAOYSA-N
XLogP7.80
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.91
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid (CID 23532607) is 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)N1CCC(c2cc(-c3ccc(F)cc3Cl)c3ccc(=O)n(-c4c(Cl)cccc4Cl)c3c2)CC1.
What is the InChIKey of 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid?
The InChIKey is RMAKFNMXUQPJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3FN2O3/c1-30(2,29(38)39)35-12-10-17(11-13-35)18-14-22(20-7-6-19(34)16-25(20)33)21-8-9-27(37)36(26(21)15-18)28-23(31)4-3-5-24(28)32/h3-9,14-17H,10-13H2,1-2H3,(H,38,39).
What are the key properties of 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid?
2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid has a molecular weight of 587.91 g/mol, XLogP of 7.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-2-oxoquinolin-7-yl]piperidin-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 23532607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).