dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C16H17NO4 — CID 703903

IUPACdimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1C
InChIInChI=1S/C16H17NO4/c1-10-6-4-5-7-11(10)14-12(15(18)20-2)8-17-9-13(14)16(19)21-3/h4-9,14,17H,1-3H3
InChIKeyKUMPBVLTAFKKSS-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.80
Rot. Bonds3

About dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 703903) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID703903
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namedimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1C
InChIInChI=1S/C16H17NO4/c1-10-6-4-5-7-11(10)14-12(15(18)20-2)8-17-9-13(14)16(19)21-3/h4-9,14,17H,1-3H3
InChIKeyKUMPBVLTAFKKSS-UHFFFAOYSA-N
XLogP1.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 703903) is dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1ccccc1C.
What is the InChIKey of dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KUMPBVLTAFKKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-6-4-5-7-11(10)14-12(15(18)20-2)8-17-9-13(14)16(19)21-3/h4-9,14,17H,1-3H3.
What are the key properties of dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 287.32 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-methylphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 703903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).