diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate

C25H29ClFNO4 — CID 176565630

IUPACdiethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C2CCC2)NC(C2CCC2)=C(C(=O)OCC)C1c1ccc(F)cc1Cl
InChIInChI=1S/C25H29ClFNO4/c1-3-31-24(29)20-19(17-12-11-16(27)13-18(17)26)21(25(30)32-4-2)23(15-9-6-10-15)28-22(20)14-7-5-8-14/h11-15,19,28H,3-10H2,1-2H3
InChIKeyDLAPUBOVXIJOSX-UHFFFAOYSA-N
MW461.96 g/mol
LogP5.40
Rot. Bonds7

About diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 176565630) has the molecular formula C25H29ClFNO4 and a molecular weight of 461.96 g/mol. Its IUPAC name is diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID176565630
Molecular FormulaC25H29ClFNO4
Molecular Weight461.96 g/mol
Exact Mass461.18
IUPAC Namediethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C2CCC2)NC(C2CCC2)=C(C(=O)OCC)C1c1ccc(F)cc1Cl
InChIInChI=1S/C25H29ClFNO4/c1-3-31-24(29)20-19(17-12-11-16(27)13-18(17)26)21(25(30)32-4-2)23(15-9-6-10-15)28-22(20)14-7-5-8-14/h11-15,19,28H,3-10H2,1-2H3
InChIKeyDLAPUBOVXIJOSX-UHFFFAOYSA-N
XLogP5.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.96
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-chloro-4-fluorophenyl)-6-cyclohexyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 146591233
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
CID 176565653
diethyl 2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 139755755
ethyl 2-cyclopropyl-4-fluorobenzoate
CID 150607366
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]piperidin-1-yl]-5-methylpyrimidine-4-carboxylic acid
CID 146344397
methyl 2-[4-[4-(2-chloro-4-fluorophenyl)-5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]cyclohexyl]-1,3-oxazole-4-carboxylate
CID 146344425
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-(4-methyl-1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139036011
ethyl 6-[(2-chloro-4-fluorophenyl)methylsulfonyl]-3-oxocyclohexene-1-carboxylate
CID 161172356
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
ethyl 4-(2-chloro-4-fluorophenyl)-2-[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 141354108

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 176565630) is diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C2CCC2)NC(C2CCC2)=C(C(=O)OCC)C1c1ccc(F)cc1Cl.
What is the InChIKey of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is DLAPUBOVXIJOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO4/c1-3-31-24(29)20-19(17-12-11-16(27)13-18(17)26)21(25(30)32-4-2)23(15-9-6-10-15)28-22(20)14-7-5-8-14/h11-15,19,28H,3-10H2,1-2H3.
What are the key properties of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 461.96 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 176565630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).