diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate

C25H28FNO4 — CID 163557703

IUPACdiethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1C1C=CC=C(F)C1C
InChIInChI=1S/C25H28FNO4/c1-4-30-24(28)20-15-27(14-18-10-7-6-8-11-18)16-21(25(29)31-5-2)23(20)19-12-9-13-22(26)17(19)3/h6-13,15-17,19,23H,4-5,14H2,1-3H3
InChIKeyFONUVFQPEPKLFA-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.69
Rot. Bonds7

About diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate

diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 163557703) has the molecular formula C25H28FNO4 and a molecular weight of 425.50 g/mol. Its IUPAC name is diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate
PubChem CID163557703
Molecular FormulaC25H28FNO4
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Namediethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1C1C=CC=C(F)C1C
InChIInChI=1S/C25H28FNO4/c1-4-30-24(28)20-15-27(14-18-10-7-6-8-11-18)16-21(25(29)31-5-2)23(20)19-12-9-13-22(26)17(19)3/h6-13,15-17,19,23H,4-5,14H2,1-3H3
InChIKeyFONUVFQPEPKLFA-UHFFFAOYSA-N
XLogP4.69
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

diethyl 1-[(4-methoxyphenyl)methyl]-4-(4-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 17371390
dimethyl 1-benzyl-4-(4-chlorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 1295292
diethyl 1-benzyl-4-quinolin-3-yl-4H-pyridine-3,5-dicarboxylate
CID 155532314
diethyl 4-(4-fluorophenyl)-1-phenyl-4H-pyridine-3,5-dicarboxylate
CID 2233361
diethyl 4-(3-chlorophenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 4131861
diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 16738818
diethyl 4-(2,3-dimethoxyphenyl)-1-[(4-fluorophenyl)methyl]-4H-pyridine-3,5-dicarboxylate
CID 2233368
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
dimethyl 1-[(4-chlorophenyl)methyl]-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 175446612
diethyl 1-benzyl-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 54682554
ethyl (5S,6S)-5-hydroxy-6-(phenylmethoxycarbonylamino)cyclohexa-1,3-diene-1-carboxylate
CID 101230330
diethyl 1,4-bis(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
CID 2171479

Frequently Asked Questions

What is the IUPAC name of diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate (CID 163557703) is diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OCC)C1C1C=CC=C(F)C1C.
What is the InChIKey of diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is FONUVFQPEPKLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO4/c1-4-30-24(28)20-15-27(14-18-10-7-6-8-11-18)16-21(25(29)31-5-2)23(20)19-12-9-13-22(26)17(19)3/h6-13,15-17,19,23H,4-5,14H2,1-3H3.
What are the key properties of diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate?
diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 425.50 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-benzyl-4-(5-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 163557703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).