dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C23H21ClFNO4 — CID 2948981

IUPACdimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C23H21ClFNO4/c1-29-22(27)19-13-26(12-11-15-3-7-17(24)8-4-15)14-20(23(28)30-2)21(19)16-5-9-18(25)10-6-16/h3-10,13-14,21H,11-12H2,1-2H3
InChIKeyFTXNPTGUUGRWNL-UHFFFAOYSA-N
MW429.88 g/mol
LogP4.23
Rot. Bonds6

About dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 2948981) has the molecular formula C23H21ClFNO4 and a molecular weight of 429.88 g/mol. Its IUPAC name is dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID2948981
Molecular FormulaC23H21ClFNO4
Molecular Weight429.88 g/mol
Exact Mass429.11
IUPAC Namedimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C23H21ClFNO4/c1-29-22(27)19-13-26(12-11-15-3-7-17(24)8-4-15)14-20(23(28)30-2)21(19)16-5-9-18(25)10-6-16/h3-10,13-14,21H,11-12H2,1-2H3
InChIKeyFTXNPTGUUGRWNL-UHFFFAOYSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.88
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-1-[2-(4-fluorophenyl)ethyl]-4H-pyridine-3,5-dicarboxylate
CID 1295689
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(5-methylthiophen-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 1307447
dimethyl 4-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4170111
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305328
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 1-[(4-fluorophenyl)methyl]-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2172335
dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
dimethyl 1-(2-phenylethyl)-4-(4-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1262591
dimethyl 1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 4591437
dimethyl 4-(4-chlorophenyl)-1-(1-methoxy-1-oxopropan-2-yl)-4H-pyridine-3,5-dicarboxylate
CID 4639150

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 2948981) is dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(CCc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1ccc(F)cc1.
What is the InChIKey of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FTXNPTGUUGRWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO4/c1-29-22(27)19-13-26(12-11-15-3-7-17(24)8-4-15)14-20(23(28)30-2)21(19)16-5-9-18(25)10-6-16/h3-10,13-14,21H,11-12H2,1-2H3.
What are the key properties of dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 429.88 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 2948981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).