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

C19H21NO6 — CID 984677

IUPACdimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H21NO6/c1-10-14(18(22)25-4)16(15(11(2)20-10)19(23)26-5)12-6-8-13(9-7-12)17(21)24-3/h6-9,16,20H,1-5H3
InChIKeyQFQGWFBVXYYUPD-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.05
Rot. Bonds4

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

dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 984677) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID984677
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Namedimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H21NO6/c1-10-14(18(22)25-4)16(15(11(2)20-10)19(23)26-5)12-6-8-13(9-7-12)17(21)24-3/h6-9,16,20H,1-5H3
InChIKeyQFQGWFBVXYYUPD-UHFFFAOYSA-N
XLogP2.05
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 984677) is dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is QFQGWFBVXYYUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-10-14(18(22)25-4)16(15(11(2)20-10)19(23)26-5)12-6-8-13(9-7-12)17(21)24-3/h6-9,16,20H,1-5H3.
What are the key properties of dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 359.38 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-methoxycarbonylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 984677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).