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

C17H17ClFNO4 — CID 985741

IUPACdimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(F)cccc1Cl
InChIInChI=1S/C17H17ClFNO4/c1-8-12(16(21)23-3)15(13(9(2)20-8)17(22)24-4)14-10(18)6-5-7-11(14)19/h5-7,15,20H,1-4H3
InChIKeyITTXNNGVEHGVPB-UHFFFAOYSA-N
MW353.78 g/mol
LogP3.06
Rot. Bonds3

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

dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 985741) has the molecular formula C17H17ClFNO4 and a molecular weight of 353.78 g/mol. Its IUPAC name is dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID985741
Molecular FormulaC17H17ClFNO4
Molecular Weight353.78 g/mol
Exact Mass353.08
IUPAC Namedimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(F)cccc1Cl
InChIInChI=1S/C17H17ClFNO4/c1-8-12(16(21)23-3)15(13(9(2)20-8)17(22)24-4)14-10(18)6-5-7-11(14)19/h5-7,15,20H,1-4H3
InChIKeyITTXNNGVEHGVPB-UHFFFAOYSA-N
XLogP3.06
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 985741) is dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(F)cccc1Cl.
What is the InChIKey of dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is ITTXNNGVEHGVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4/c1-8-12(16(21)23-3)15(13(9(2)20-8)17(22)24-4)14-10(18)6-5-7-11(14)19/h5-7,15,20H,1-4H3.
What are the key properties of dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 353.78 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-chloro-6-fluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 985741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).