3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C20H22BrNO4 — CID 70678093

IUPAC3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4/c1-5-11-26-20(24)17-13(4)22-12(3)16(19(23)25-6-2)18(17)14-7-9-15(21)10-8-14/h5,7-10,18,22H,1,6,11H2,2-4H3
InChIKeyUHPCWYMGGZLZAF-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.98
Rot. Bonds6

About 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70678093) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70678093
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)cc1
InChIInChI=1S/C20H22BrNO4/c1-5-11-26-20(24)17-13(4)22-12(3)16(19(23)25-6-2)18(17)14-7-9-15(21)10-8-14/h5,7-10,18,22H,1,6,11H2,2-4H3
InChIKeyUHPCWYMGGZLZAF-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(prop-2-enyl) 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 58693486
ethyl (4S)-5-acetyl-4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 50940643
bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 34255501
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
dibenzyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 169409735
[4-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]boronic acid
CID 102096908
prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667763
5-O-ethyl 3-O-methyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10246125
prop-2-enyl (5S)-5-(4-fluorophenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7125694
dimethyl 4-(3-bromo-4-prop-2-enoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 5217458

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70678093) is 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(Br)cc1.
What is the InChIKey of 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UHPCWYMGGZLZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-5-11-26-20(24)17-13(4)22-12(3)16(19(23)25-6-2)18(17)14-7-9-15(21)10-8-14/h5,7-10,18,22H,1,6,11H2,2-4H3.
What are the key properties of 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 420.30 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70678093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).