4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

C20H21ClFNO4 — CID 15285434

IUPAC4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)cccc2Cl)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C20H21ClFNO4/c1-10-15(19(24)25)18(17-13(21)8-5-9-14(17)22)16(11(2)23-10)20(26)27-12-6-3-4-7-12/h5,8-9,12,18,23H,3-4,6-7H2,1-2H3,(H,24,25)
InChIKeyMRJBGAJGESZSTA-UHFFFAOYSA-N
MW393.84 g/mol
LogP4.28
Rot. Bonds4

About 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid

4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 15285434) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID15285434
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2c(F)cccc2Cl)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C20H21ClFNO4/c1-10-15(19(24)25)18(17-13(21)8-5-9-14(17)22)16(11(2)23-10)20(26)27-12-6-3-4-7-12/h5,8-9,12,18,23H,3-4,6-7H2,1-2H3,(H,24,25)
InChIKeyMRJBGAJGESZSTA-UHFFFAOYSA-N
XLogP4.28
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid (CID 15285434) is 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2c(F)cccc2Cl)C(C(=O)OC2CCCC2)=C(C)N1.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is MRJBGAJGESZSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-10-15(19(24)25)18(17-13(21)8-5-9-14(17)22)16(11(2)23-10)20(26)27-12-6-3-4-7-12/h5,8-9,12,18,23H,3-4,6-7H2,1-2H3,(H,24,25).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 393.84 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-5-cyclopentyloxycarbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 15285434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).