bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H22FNO4 — CID 34255501

IUPACbis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-5-11-26-20(24)17-13(3)23-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(22)10-8-15/h5-10,19,23H,1-2,11-12H2,3-4H3
InChIKeyYUYOCRHCQCVSFG-UHFFFAOYSA-N
MW371.41 g/mol
LogP3.52
Rot. Bonds7

About bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 34255501) has the molecular formula C21H22FNO4 and a molecular weight of 371.41 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID34255501
Molecular FormulaC21H22FNO4
Molecular Weight371.41 g/mol
Exact Mass371.15
IUPAC Namebis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(F)cc1
InChIInChI=1S/C21H22FNO4/c1-5-11-26-20(24)17-13(3)23-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(22)10-8-15/h5-10,19,23H,1-2,11-12H2,3-4H3
InChIKeyYUYOCRHCQCVSFG-UHFFFAOYSA-N
XLogP3.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.52
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
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
3-O-ethyl 5-O-prop-2-enyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70678093
3-O-methyl 5-O-prop-2-enyl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10520258
prop-2-enyl (5R)-5-(4-fluorophenyl)-1,3,7-trimethyl-2,4-dioxo-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxylate
CID 7172543
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
prop-2-enyl 5-(4-fluorophenyl)-7-methyl-2,4-dioxo-4a,5,8,8a-tetrahydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 78345063
bis(prop-2-enyl) 4-[4-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyphenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 44614889
prop-2-enyl (5S)-5-(4-methoxyphenyl)-7-methyl-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 7168128
5-O-propan-2-yl 3-O-prop-2-enyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923810
diethyl 4-(4-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 619963
prop-2-enyl 4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 623634

Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 34255501) is bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(F)cc1.
What is the InChIKey of bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is YUYOCRHCQCVSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4/c1-5-11-26-20(24)17-13(3)23-14(4)18(21(25)27-12-6-2)19(17)15-7-9-16(22)10-8-15/h5-10,19,23H,1-2,11-12H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 371.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-(4-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 34255501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).