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

C25H27ClFNO4 — CID 176565653

IUPACdiethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C2CCC2)nc(C2CCC2)c(C(=O)OCC)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C25H27ClFNO4/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/h11-15H,3-10H2,1-2H3
InChIKeyQSTLKDILCGSZMQ-UHFFFAOYSA-N
MW459.95 g/mol
LogP6.43
Rot. Bonds7

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

diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate (PubChem CID 176565653) has the molecular formula C25H27ClFNO4 and a molecular weight of 459.95 g/mol. Its IUPAC name is diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
PubChem CID176565653
Molecular FormulaC25H27ClFNO4
Molecular Weight459.95 g/mol
Exact Mass459.16
IUPAC Namediethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate
SMILESCCOC(=O)c1c(C2CCC2)nc(C2CCC2)c(C(=O)OCC)c1-c1ccc(F)cc1Cl
InChIInChI=1S/C25H27ClFNO4/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/h11-15H,3-10H2,1-2H3
InChIKeyQSTLKDILCGSZMQ-UHFFFAOYSA-N
XLogP6.43
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-chloro-4-fluorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylate
CID 114372095
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 176565630
ethyl 6-(2-chloro-4-fluorophenyl)-2-methylpyridine-3-carboxylate
CID 115917522
ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
CID 102972448
ethyl 5-amino-1-(3-chloro-4-fluorophenyl)-3-cyclobutylpyrazole-4-carboxylate
CID 22309711
ethyl 5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685436
ethyl 5-(2-chloro-4-fluorophenyl)-2H-triazole-4-carboxylate
CID 169399029
ethyl 2-chloro-7-cyclopropyl-4-(2,4-difluorophenyl)pteridine-6-carboxylate
CID 166122111
ethyl 5-amino-3-cyclopentyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22309747
ethyl 2-(2-chloro-4-fluorophenyl)-4-propan-2-yl-1,3-oxazole-5-carboxylate
CID 114371412
ethyl 2-(3,4-dichlorophenyl)-5-fluorobenzoate
CID 134623240
ethyl 2-chloro-6-(difluoromethoxy)-4-fluorobenzoate
CID 171004532

Frequently Asked Questions

What is the IUPAC name of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate (CID 176565653) is diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate is CCOC(=O)c1c(C2CCC2)nc(C2CCC2)c(C(=O)OCC)c1-c1ccc(F)cc1Cl.
What is the InChIKey of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate?
The InChIKey is QSTLKDILCGSZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFNO4/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/h11-15H,3-10H2,1-2H3.
What are the key properties of diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate?
diethyl 4-(2-chloro-4-fluorophenyl)-2,6-di(cyclobutyl)pyridine-3,5-dicarboxylate has a molecular weight of 459.95 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 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)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 176565653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).