methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate

C17H16BrFN2O3 — CID 141147973

IUPACmethyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOCCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)C(C#N)=CN1
InChIInChI=1S/C17H16BrFN2O3/c1-23-6-5-14-16(17(22)24-2)15(10(8-20)9-21-14)12-4-3-11(19)7-13(12)18/h3-4,7,9,15,21H,5-6H2,1-2H3
InChIKeyATEKGHDXOVSEPH-UHFFFAOYSA-N
MW395.23 g/mol
LogP3.15
Rot. Bonds5

About methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate

methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 141147973) has the molecular formula C17H16BrFN2O3 and a molecular weight of 395.23 g/mol. Its IUPAC name is methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID141147973
Molecular FormulaC17H16BrFN2O3
Molecular Weight395.23 g/mol
Exact Mass394.03
IUPAC Namemethyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOCCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)C(C#N)=CN1
InChIInChI=1S/C17H16BrFN2O3/c1-23-6-5-14-16(17(22)24-2)15(10(8-20)9-21-14)12-4-3-11(19)7-13(12)18/h3-4,7,9,15,21H,5-6H2,1-2H3
InChIKeyATEKGHDXOVSEPH-UHFFFAOYSA-N
XLogP3.15
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate (CID 141147973) is methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate is COCCC1=C(C(=O)OC)C(c2ccc(F)cc2Br)C(C#N)=CN1.
What is the InChIKey of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ATEKGHDXOVSEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrFN2O3/c1-23-6-5-14-16(17(22)24-2)15(10(8-20)9-21-14)12-4-3-11(19)7-13(12)18/h3-4,7,9,15,21H,5-6H2,1-2H3.
What are the key properties of methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate?
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 395.23 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 141147973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).