butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

C20H22BrFN2O3 — CID 11676472

IUPACbutyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOC(=O)C1=C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1Br
InChIInChI=1S/C20H22BrFN2O3/c1-4-5-8-27-20(25)19-17(11-26-3)24-12(2)15(10-23)18(19)14-7-6-13(22)9-16(14)21/h6-7,9,18,24H,4-5,8,11H2,1-3H3
InChIKeyBSBLMHPOUMWXES-UHFFFAOYSA-N
MW437.31 g/mol
LogP4.32
Rot. Bonds7

About butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate

butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 11676472) has the molecular formula C20H22BrFN2O3 and a molecular weight of 437.31 g/mol. Its IUPAC name is butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID11676472
Molecular FormulaC20H22BrFN2O3
Molecular Weight437.31 g/mol
Exact Mass436.08
IUPAC Namebutyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
SMILESCCCCOC(=O)C1=C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1Br
InChIInChI=1S/C20H22BrFN2O3/c1-4-5-8-27-20(25)19-17(11-26-3)24-12(2)15(10-23)18(19)14-7-6-13(22)9-16(14)21/h6-7,9,18,24H,4-5,8,11H2,1-3H3
InChIKeyBSBLMHPOUMWXES-UHFFFAOYSA-N
XLogP4.32
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 5-cyano-4-(4-fluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70321400
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11668674
propan-2-yl 5-cyano-4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 143247177
propyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11517128
3,3-dimethylbutyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-6-methyl-2-propyl-1,4-dihydropyridine-3-carboxylate
CID 11712123
propyl 4-(4-fluoro-2-methylphenyl)-2-(methoxymethyl)-5,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70322386
methyl 4-(2-chloro-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 11717556
cyclopropylmethyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(2-methoxyethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70323112
methyl 5-cyano-4-(3,4-difluoro-2-methoxyphenyl)-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 70322255
4-(2-bromo-4-fluorophenyl)-3-butyl-5-cyano-2-(methoxymethyl)-6-methyl-2,4-dihydro-1H-pyridine-3-carboxylic acid
CID 68804201
methyl 5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323527
methyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(2-methoxyethyl)-1,4-dihydropyridine-3-carboxylate
CID 141147973

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate (CID 11676472) is butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is CCCCOC(=O)C1=C(COC)NC(C)=C(C#N)C1c1ccc(F)cc1Br.
What is the InChIKey of butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is BSBLMHPOUMWXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN2O3/c1-4-5-8-27-20(25)19-17(11-26-3)24-12(2)15(10-23)18(19)14-7-6-13(22)9-16(14)21/h6-7,9,18,24H,4-5,8,11H2,1-3H3.
What are the key properties of butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate?
butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 437.31 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-bromo-4-fluorophenyl)-5-cyano-2-(methoxymethyl)-6-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11676472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).