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

C21H17BrFNO4 — CID 1295301

IUPACdimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1
InChIInChI=1S/C21H17BrFNO4/c1-27-20(25)17-11-24(16-8-6-15(23)7-9-16)12-18(21(26)28-2)19(17)13-4-3-5-14(22)10-13/h3-12,19H,1-2H3
InChIKeyNGRXVVKAZYEGGO-UHFFFAOYSA-N
MW446.27 g/mol
LogP4.31
Rot. Bonds4

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

dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 1295301) has the molecular formula C21H17BrFNO4 and a molecular weight of 446.27 g/mol. Its IUPAC name is dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID1295301
Molecular FormulaC21H17BrFNO4
Molecular Weight446.27 g/mol
Exact Mass445.03
IUPAC Namedimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1
InChIInChI=1S/C21H17BrFNO4/c1-27-20(25)17-11-24(16-8-6-15(23)7-9-16)12-18(21(26)28-2)19(17)13-4-3-5-14(22)10-13/h3-12,19H,1-2H3
InChIKeyNGRXVVKAZYEGGO-UHFFFAOYSA-N
XLogP4.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.27
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate (CID 1295301) is dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is COC(=O)C1=CN(c2ccc(F)cc2)C=C(C(=O)OC)C1c1cccc(Br)c1.
What is the InChIKey of dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is NGRXVVKAZYEGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO4/c1-27-20(25)17-11-24(16-8-6-15(23)7-9-16)12-18(21(26)28-2)19(17)13-4-3-5-14(22)10-13/h3-12,19H,1-2H3.
What are the key properties of dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 446.27 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromophenyl)-1-(4-fluorophenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 1295301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).