dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H22BrNO5 — CID 5217458

IUPACdimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1Br
InChIInChI=1S/C20H22BrNO5/c1-6-9-27-15-8-7-13(10-14(15)21)18-16(19(23)25-4)11(2)22-12(3)17(18)20(24)26-5/h6-8,10,18,22H,1,9H2,2-5H3
InChIKeyJUGVLUFCEIQSFG-UHFFFAOYSA-N
MW436.30 g/mol
LogP3.59
Rot. Bonds6

About dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5217458) has the molecular formula C20H22BrNO5 and a molecular weight of 436.30 g/mol. Its IUPAC name is dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5217458
Molecular FormulaC20H22BrNO5
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Namedimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1Br
InChIInChI=1S/C20H22BrNO5/c1-6-9-27-15-8-7-13(10-14(15)21)18-16(19(23)25-4)11(2)22-12(3)17(18)20(24)26-5/h6-8,10,18,22H,1,9H2,2-5H3
InChIKeyJUGVLUFCEIQSFG-UHFFFAOYSA-N
XLogP3.59
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Related Compounds

dimethyl 4-(3,4-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
CID 51056928
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
dimethyl 4-(3-ethoxy-4-methylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3575231
dimethyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 59581798
methyl (4R)-4-(3-bromo-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1296883
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
5-O-ethyl 3-O-methyl (4S)-4-(3,4-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 92846982
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125
dimethyl 4-(4-methoxy-3-phenylmethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4607750
5-O-(2-methoxyethyl) 3-O-methyl 4-(3,4-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21364276
methyl 6-methyl-2-oxo-4-(4-prop-2-enoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907479

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 5217458) is dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOc1ccc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)cc1Br.
What is the InChIKey of dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JUGVLUFCEIQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO5/c1-6-9-27-15-8-7-13(10-14(15)21)18-16(19(23)25-4)11(2)22-12(3)17(18)20(24)26-5/h6-8,10,18,22H,1,9H2,2-5H3.
What are the key properties of dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 436.30 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5217458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).