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

C19H21ClFNO4 — CID 70088466

IUPAC3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1
InChIInChI=1S/C19H21ClFNO4/c1-10(2)26-19(24)15-11(3)22-14(9-21)17(18(23)25-4)16(15)12-6-5-7-13(20)8-12/h5-8,10,16,22H,9H2,1-4H3
InChIKeySMVWSQIQACOKGM-UHFFFAOYSA-N
MW381.83 g/mol
LogP3.65
Rot. Bonds5

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

3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70088466) has the molecular formula C19H21ClFNO4 and a molecular weight of 381.83 g/mol. Its IUPAC name is 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70088466
Molecular FormulaC19H21ClFNO4
Molecular Weight381.83 g/mol
Exact Mass381.11
IUPAC Name3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1
InChIInChI=1S/C19H21ClFNO4/c1-10(2)26-19(24)15-11(3)22-14(9-21)17(18(23)25-4)16(15)12-6-5-7-13(20)8-12/h5-8,10,16,22H,9H2,1-4H3
InChIKeySMVWSQIQACOKGM-UHFFFAOYSA-N
XLogP3.65
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-methyl 3-O-propan-2-yl 2-(fluoromethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70090342
3-O-methyl 5-O-propan-2-yl 4-(2,3-difluorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154275750
3-O-methyl 5-O-propan-2-yl 4-(2,4-dichlorophenyl)-2-(hydroxymethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 165367284
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-propan-2-yl 2-(hydroxymethyl)-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 11728858
3-O-methyl 5-O-propan-2-yl 2-(fluoromethyl)-4-(2-fluoro-6-nitrophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 154138646
3-O-ethyl 5-O-methyl 2-(3-bromo-3-phenylpropyl)-4-(3-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 19980440
3-O-methyl 5-O-propan-2-yl 4-[2-(benzenesulfonyl)-3,6-difluorophenyl]-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 14170536
5-benzhydryloxycarbonyl-4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 58913030
propan-2-yl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854514
3-O-ethyl 5-O-prop-2-enyl 4-(3-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042518
dimethyl 4-(3-chlorophenyl)-2-methyl-6-[(pyridine-3-carbonylamino)methylsulfanylmethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70062554

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70088466) is 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(CF)NC(C)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1.
What is the InChIKey of 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SMVWSQIQACOKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO4/c1-10(2)26-19(24)15-11(3)22-14(9-21)17(18(23)25-4)16(15)12-6-5-7-13(20)8-12/h5-8,10,16,22H,9H2,1-4H3.
What are the key properties of 3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 381.83 g/mol, XLogP of 3.65, 5 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-propan-2-yl 4-(3-chlorophenyl)-2-(fluoromethyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70088466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).