dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C23H21F2NO6 — CID 1313406

IUPACdimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC
InChIInChI=1S/C23H21F2NO6/c1-29-14-6-8-20(30-2)15(10-14)21-16(22(27)31-3)11-26(12-17(21)23(28)32-4)13-5-7-18(24)19(25)9-13/h5-12,21H,1-4H3
InChIKeyXMXJHJXFLZFTAT-UHFFFAOYSA-N
MW445.42 g/mol
LogP3.70
Rot. Bonds6

About dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1313406) has the molecular formula C23H21F2NO6 and a molecular weight of 445.42 g/mol. Its IUPAC name is dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1313406
Molecular FormulaC23H21F2NO6
Molecular Weight445.42 g/mol
Exact Mass445.13
IUPAC Namedimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC
InChIInChI=1S/C23H21F2NO6/c1-29-14-6-8-20(30-2)15(10-14)21-16(22(27)31-3)11-26(12-17(21)23(28)32-4)13-5-7-18(24)19(25)9-13/h5-12,21H,1-4H3
InChIKeyXMXJHJXFLZFTAT-UHFFFAOYSA-N
XLogP3.70
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.42
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 1313406) is dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(OC)ccc1OC.
What is the InChIKey of dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is XMXJHJXFLZFTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO6/c1-29-14-6-8-20(30-2)15(10-14)21-16(22(27)31-3)11-26(12-17(21)23(28)32-4)13-5-7-18(24)19(25)9-13/h5-12,21H,1-4H3.
What are the key properties of dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 445.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-difluorophenyl)-4-(2,5-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1313406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).