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

C22H18BrF2NO5 — CID 1313734

IUPACdimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC
InChIInChI=1S/C22H18BrF2NO5/c1-29-19-7-4-12(23)8-14(19)20-15(21(27)30-2)10-26(11-16(20)22(28)31-3)13-5-6-17(24)18(25)9-13/h4-11,20H,1-3H3
InChIKeyUYCZAXOXNODENM-UHFFFAOYSA-N
MW494.29 g/mol
LogP4.45
Rot. Bonds5

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

dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1313734) has the molecular formula C22H18BrF2NO5 and a molecular weight of 494.29 g/mol. Its IUPAC name is dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1313734
Molecular FormulaC22H18BrF2NO5
Molecular Weight494.29 g/mol
Exact Mass493.03
IUPAC Namedimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC
InChIInChI=1S/C22H18BrF2NO5/c1-29-19-7-4-12(23)8-14(19)20-15(21(27)30-2)10-26(11-16(20)22(28)31-3)13-5-6-17(24)18(25)9-13/h4-11,20H,1-3H3
InChIKeyUYCZAXOXNODENM-UHFFFAOYSA-N
XLogP4.45
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.29
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1313734) is dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)c(F)c2)C=C(C(=O)OC)C1c1cc(Br)ccc1OC.
What is the InChIKey of dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is UYCZAXOXNODENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF2NO5/c1-29-19-7-4-12(23)8-14(19)20-15(21(27)30-2)10-26(11-16(20)22(28)31-3)13-5-6-17(24)18(25)9-13/h4-11,20H,1-3H3.
What are the key properties of dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 494.29 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(5-bromo-2-methoxyphenyl)-1-(3,4-difluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1313734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).