5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H29F2NO5 — CID 22923922

IUPAC5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2cc(F)ccc2F)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C28H29F2NO5/c1-17-24(27(32)35-15-14-34-20-8-4-3-5-9-20)26(22-16-19(29)12-13-23(22)30)25(18(2)31-17)28(33)36-21-10-6-7-11-21/h3-5,8-9,12-13,16,21,26,31H,6-7,10-11,14-15H2,1-2H3
InChIKeyATBQPCUKIXDAKX-UHFFFAOYSA-N
MW497.54 g/mol
LogP5.31
Rot. Bonds8

About 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 22923922) has the molecular formula C28H29F2NO5 and a molecular weight of 497.54 g/mol. Its IUPAC name is 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID22923922
Molecular FormulaC28H29F2NO5
Molecular Weight497.54 g/mol
Exact Mass497.20
IUPAC Name5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2cc(F)ccc2F)C(C(=O)OC2CCCC2)=C(C)N1
InChIInChI=1S/C28H29F2NO5/c1-17-24(27(32)35-15-14-34-20-8-4-3-5-9-20)26(22-16-19(29)12-13-23(22)30)25(18(2)31-17)28(33)36-21-10-6-7-11-21/h3-5,8-9,12-13,16,21,26,31H,6-7,10-11,14-15H2,1-2H3
InChIKeyATBQPCUKIXDAKX-UHFFFAOYSA-N
XLogP5.31
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 55.31
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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Related Compounds

3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22923928
2-phenoxyethyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7453476
5-O-cyclopentyl 3-O-(2-methoxyethyl) 4-[2-fluoro-3-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22988162
2-phenoxyethyl (4S)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989758
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
cyclopentyl (4S)-4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 740803
2-phenoxyethyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854936
2-phenoxyethyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102813
2-phenoxyethyl (4S)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102848
2-phenoxyethyl (4R)-4-(2-bromo-4,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40597802
2-phenoxyethyl (4R,7S)-7-(4-chlorophenyl)-4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 98120303
2-phenoxyethyl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40782891

Frequently Asked Questions

What is the IUPAC name of 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 22923922) is 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2cc(F)ccc2F)C(C(=O)OC2CCCC2)=C(C)N1.
What is the InChIKey of 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ATBQPCUKIXDAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO5/c1-17-24(27(32)35-15-14-34-20-8-4-3-5-9-20)26(22-16-19(29)12-13-23(22)30)25(18(2)31-17)28(33)36-21-10-6-7-11-21/h3-5,8-9,12-13,16,21,26,31H,6-7,10-11,14-15H2,1-2H3.
What are the key properties of 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 497.54 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-cyclopentyl 3-O-(2-phenoxyethyl) 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 22923922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).