dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

C23H22FNO4 — CID 1298163

IUPACdimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C23H22FNO4/c1-14-8-15(2)10-18(9-14)25-12-19(22(26)28-3)21(20(13-25)23(27)29-4)16-6-5-7-17(24)11-16/h5-13,21H,1-4H3
InChIKeyPVUWXCLOVLJKMR-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.16
Rot. Bonds4

About dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1298163) has the molecular formula C23H22FNO4 and a molecular weight of 395.43 g/mol. Its IUPAC name is dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1298163
Molecular FormulaC23H22FNO4
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Namedimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OC)C1c1cccc(F)c1
InChIInChI=1S/C23H22FNO4/c1-14-8-15(2)10-18(9-14)25-12-19(22(26)28-3)21(20(13-25)23(27)29-4)16-6-5-7-17(24)11-16/h5-13,21H,1-4H3
InChIKeyPVUWXCLOVLJKMR-UHFFFAOYSA-N
XLogP4.16
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1298163) is dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2cc(C)cc(C)c2)C=C(C(=O)OC)C1c1cccc(F)c1.
What is the InChIKey of dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is PVUWXCLOVLJKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4/c1-14-8-15(2)10-18(9-14)25-12-19(22(26)28-3)21(20(13-25)23(27)29-4)16-6-5-7-17(24)11-16/h5-13,21H,1-4H3.
What are the key properties of dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 395.43 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,5-dimethylphenyl)-4-(3-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1298163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).