3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H24ClFN2O4 — CID 18784811

IUPAC3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2c(F)cccc2Cl)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C23H24ClFN2O4/c1-13-18(22(28)30-12-6-11-26)21(20-16(24)9-5-10-17(20)25)19(14(2)27-13)23(29)31-15-7-3-4-8-15/h5,9-10,15,21,27H,3-4,6-8,12H2,1-2H3
InChIKeyIDFYPZXDGJXBNZ-UHFFFAOYSA-N
MW446.91 g/mol
LogP4.66
Rot. Bonds6

About 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 18784811) has the molecular formula C23H24ClFN2O4 and a molecular weight of 446.91 g/mol. Its IUPAC name is 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID18784811
Molecular FormulaC23H24ClFN2O4
Molecular Weight446.91 g/mol
Exact Mass446.14
IUPAC Name3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCC#N)C(c2c(F)cccc2Cl)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C23H24ClFN2O4/c1-13-18(22(28)30-12-6-11-26)21(20-16(24)9-5-10-17(20)25)19(14(2)27-13)23(29)31-15-7-3-4-8-15/h5,9-10,15,21,27H,3-4,6-8,12H2,1-2H3
InChIKeyIDFYPZXDGJXBNZ-UHFFFAOYSA-N
XLogP4.66
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 18784811) is 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCC#N)C(c2c(F)cccc2Cl)C(C(=O)OC2CCCC2)=C(C)N1.
What is the InChIKey of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is IDFYPZXDGJXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O4/c1-13-18(22(28)30-12-6-11-26)21(20-16(24)9-5-10-17(20)25)19(14(2)27-13)23(29)31-15-7-3-4-8-15/h5,9-10,15,21,27H,3-4,6-8,12H2,1-2H3.
What are the key properties of 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 446.91 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-cyanoethyl) 5-O-cyclopentyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 18784811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).