5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine

C18H21F2NO — CID 170786394

IUPAC5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine
SMILESC=CCC(F)(F)OC1=CNC(c2ccc(CC)cc2)C=C1C
InChIInChI=1S/C18H21F2NO/c1-4-10-18(19,20)22-17-12-21-16(11-13(17)3)15-8-6-14(5-2)7-9-15/h4,6-9,11-12,16,21H,1,5,10H2,2-3H3
InChIKeyIUNDRPJXGHJUQA-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.87
Rot. Bonds6

About 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine

5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine (PubChem CID 170786394) has the molecular formula C18H21F2NO and a molecular weight of 305.37 g/mol. Its IUPAC name is 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine.

Molecular Properties

Compound Name5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine
PubChem CID170786394
Molecular FormulaC18H21F2NO
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine
SMILESC=CCC(F)(F)OC1=CNC(c2ccc(CC)cc2)C=C1C
InChIInChI=1S/C18H21F2NO/c1-4-10-18(19,20)22-17-12-21-16(11-13(17)3)15-8-6-14(5-2)7-9-15/h4,6-9,11-12,16,21H,1,5,10H2,2-3H3
InChIKeyIUNDRPJXGHJUQA-UHFFFAOYSA-N
XLogP4.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine?
The IUPAC name of 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine (CID 170786394) is 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine.
What is the SMILES notation for 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine?
The canonical SMILES for 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine is C=CCC(F)(F)OC1=CNC(c2ccc(CC)cc2)C=C1C.
What is the InChIKey of 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine?
The InChIKey is IUNDRPJXGHJUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2NO/c1-4-10-18(19,20)22-17-12-21-16(11-13(17)3)15-8-6-14(5-2)7-9-15/h4,6-9,11-12,16,21H,1,5,10H2,2-3H3.
What are the key properties of 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine?
5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine has a molecular weight of 305.37 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluorobut-3-enoxy)-2-(4-ethylphenyl)-4-methyl-1,2-dihydropyridine is sourced from PubChem (CID 170786394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).