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

C25H26FNO7 — CID 1297774

IUPACdimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C25H26FNO7/c1-30-20-11-22(32-3)21(31-2)10-17(20)23-18(24(28)33-4)13-27(14-19(23)25(29)34-5)12-15-6-8-16(26)9-7-15/h6-11,13-14,23H,12H2,1-5H3
InChIKeyBUSQTCGENUTJBI-UHFFFAOYSA-N
MW471.48 g/mol
LogP3.56
Rot. Bonds8

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

dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1297774) has the molecular formula C25H26FNO7 and a molecular weight of 471.48 g/mol. Its IUPAC name is dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1297774
Molecular FormulaC25H26FNO7
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Namedimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C25H26FNO7/c1-30-20-11-22(32-3)21(31-2)10-17(20)23-18(24(28)33-4)13-27(14-19(23)25(29)34-5)12-15-6-8-16(26)9-7-15/h6-11,13-14,23H,12H2,1-5H3
InChIKeyBUSQTCGENUTJBI-UHFFFAOYSA-N
XLogP3.56
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 4-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4692682
dimethyl 4-(2-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 1287213
diethyl 4-(2,3-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 2233368
dimethyl 1-[(4-fluorophenyl)methyl]-4-(4-propoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2172335
dimethyl 4-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4114431
dimethyl 1-[(3,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1289784
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-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2948981
dimethyl 4-(3-bromo-4,5-diethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 6617106
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
diethyl 4-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4131861
diethyl 4-(2,4-dimethoxyphenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1256072

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1297774) is dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is BUSQTCGENUTJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO7/c1-30-20-11-22(32-3)21(31-2)10-17(20)23-18(24(28)33-4)13-27(14-19(23)25(29)34-5)12-15-6-8-16(26)9-7-15/h6-11,13-14,23H,12H2,1-5H3.
What are the key properties of dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 471.48 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(4-fluorophenyl)methyl]-4-(2,4,5-trimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1297774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).