3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C18H23ClFNO4 — CID 70459296

IUPAC3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1C1=C(Cl)CCC1
InChIInChI=1S/C18H23ClFNO4/c1-4-8-25-18(23)14-10(2)21-13(9-20)16(17(22)24-3)15(14)11-6-5-7-12(11)19/h15,21H,4-9H2,1-3H3
InChIKeyAVLKVHHXHFBBQF-UHFFFAOYSA-N
MW371.84 g/mol
LogP3.51
Rot. Bonds6

About 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70459296) has the molecular formula C18H23ClFNO4 and a molecular weight of 371.84 g/mol. Its IUPAC name is 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70459296
Molecular FormulaC18H23ClFNO4
Molecular Weight371.84 g/mol
Exact Mass371.13
IUPAC Name3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1C1=C(Cl)CCC1
InChIInChI=1S/C18H23ClFNO4/c1-4-8-25-18(23)14-10(2)21-13(9-20)16(17(22)24-3)15(14)11-6-5-7-12(11)19/h15,21H,4-9H2,1-3H3
InChIKeyAVLKVHHXHFBBQF-UHFFFAOYSA-N
XLogP3.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-methyl 5-O-propyl 4-[3-chloro-6-methoxy-2-(trifluoromethyl)phenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70040329
3-O-methyl 5-O-propyl 2,6-dimethyl-4-pyridin-4-yl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70007670
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70088466
5-O-methyl 3-O-propyl 2-(aminooxymethyl)-4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-6-(fluoromethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 88664111
5-O-methyl 3-O-propyl 2-(2-aminoethoxymethyl)-6-(fluoromethyl)-4-(2,3,6-trifluorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70043003
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143117884
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
3-O-ethyl 5-O-methyl (4S)-2-(chloromethyl)-4-cyclohexyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67787426
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
3-O-methyl 5-O-propyl 4-(4-fluoro-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70130404
3-O-ethyl 5-O-methyl 4-(3-chlorophenyl)-2-(ethylsulfanylmethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19796502
3-O-methyl 5-O-propyl 2,6-dimethyl-4-(3-methyl-2-methylsulfanylimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11057970

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70459296) is 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCOC(=O)C1=C(C)NC(CF)=C(C(=O)OC)C1C1=C(Cl)CCC1.
What is the InChIKey of 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is AVLKVHHXHFBBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO4/c1-4-8-25-18(23)14-10(2)21-13(9-20)16(17(22)24-3)15(14)11-6-5-7-12(11)19/h15,21H,4-9H2,1-3H3.
What are the key properties of 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 371.84 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-propyl 4-(2-chlorocyclopenten-1-yl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70459296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).