4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid

C20H23ClFNO4 — CID 90873816

IUPAC4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2c(F)cccc2Cl)C1COOC1CCCC1
InChIInChI=1S/C20H23ClFNO4/c1-11-14(10-26-27-13-6-3-4-7-13)18(17(20(24)25)12(2)23-11)19-15(21)8-5-9-16(19)22/h5,8-9,13-14,18H,3-4,6-7,10H2,1-2H3,(H,24,25)
InChIKeyLXRHKUSSOXTLDJ-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.90
Rot. Bonds6

About 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid

4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 90873816) has the molecular formula C20H23ClFNO4 and a molecular weight of 395.86 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
PubChem CID90873816
Molecular FormulaC20H23ClFNO4
Molecular Weight395.86 g/mol
Exact Mass395.13
IUPAC Name4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)O)C(c2c(F)cccc2Cl)C1COOC1CCCC1
InChIInChI=1S/C20H23ClFNO4/c1-11-14(10-26-27-13-6-3-4-7-13)18(17(20(24)25)12(2)23-11)19-15(21)8-5-9-16(19)22/h5,8-9,13-14,18H,3-4,6-7,10H2,1-2H3,(H,24,25)
InChIKeyLXRHKUSSOXTLDJ-UHFFFAOYSA-N
XLogP4.90
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid (CID 90873816) is 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid is CC1=NC(C)=C(C(=O)O)C(c2c(F)cccc2Cl)C1COOC1CCCC1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is LXRHKUSSOXTLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO4/c1-11-14(10-26-27-13-6-3-4-7-13)18(17(20(24)25)12(2)23-11)19-15(21)8-5-9-16(19)22/h5,8-9,13-14,18H,3-4,6-7,10H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 395.86 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3-(cyclopentylperoxymethyl)-2,6-dimethyl-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 90873816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).