prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate

C24H19ClF2N2O2 — CID 70322806

IUPACprop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(Cc2ccccc2F)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C24H19ClF2N2O2/c1-3-10-31-24(30)22-14(2)29-21(11-15-6-4-5-7-20(15)27)18(13-28)23(22)17-9-8-16(26)12-19(17)25/h3-9,12,23,29H,1,10-11H2,2H3
InChIKeyZPCALIHSRFRZPU-UHFFFAOYSA-N
MW440.88 g/mol
LogP5.33
Rot. Bonds6

About prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate

prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 70322806) has the molecular formula C24H19ClF2N2O2 and a molecular weight of 440.88 g/mol. Its IUPAC name is prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
PubChem CID70322806
Molecular FormulaC24H19ClF2N2O2
Molecular Weight440.88 g/mol
Exact Mass440.11
IUPAC Nameprop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)NC(Cc2ccccc2F)=C(C#N)C1c1ccc(F)cc1Cl
InChIInChI=1S/C24H19ClF2N2O2/c1-3-10-31-24(30)22-14(2)29-21(11-15-6-4-5-7-20(15)27)18(13-28)23(22)17-9-8-16(26)12-19(17)25/h3-9,12,23,29H,1,10-11H2,2H3
InChIKeyZPCALIHSRFRZPU-UHFFFAOYSA-N
XLogP5.33
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.88
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate (CID 70322806) is prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate is C=CCOC(=O)C1=C(C)NC(Cc2ccccc2F)=C(C#N)C1c1ccc(F)cc1Cl.
What is the InChIKey of prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is ZPCALIHSRFRZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N2O2/c1-3-10-31-24(30)22-14(2)29-21(11-15-6-4-5-7-20(15)27)18(13-28)23(22)17-9-8-16(26)12-19(17)25/h3-9,12,23,29H,1,10-11H2,2H3.
What are the key properties of prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate?
prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 440.88 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-(2-chloro-4-fluorophenyl)-5-cyano-6-[(2-fluorophenyl)methyl]-2-methyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 70322806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).