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

C18H21NO7 — CID 1039431

IUPACdimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C18H21NO7/c1-22-13-7-15(24-3)14(23-2)6-10(13)16-11(17(20)25-4)8-19-9-12(16)18(21)26-5/h6-9,16,19H,1-5H3
InChIKeyLDNBCCSMIHWEHV-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.51
Rot. Bonds6

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

dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1039431) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1039431
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Namedimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C18H21NO7/c1-22-13-7-15(24-3)14(23-2)6-10(13)16-11(17(20)25-4)8-19-9-12(16)18(21)26-5/h6-9,16,19H,1-5H3
InChIKeyLDNBCCSMIHWEHV-UHFFFAOYSA-N
XLogP1.51
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 1039431) is dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=CNC=C(C(=O)OC)C1c1cc(OC)c(OC)cc1OC.
What is the InChIKey of dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LDNBCCSMIHWEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO7/c1-22-13-7-15(24-3)14(23-2)6-10(13)16-11(17(20)25-4)8-19-9-12(16)18(21)26-5/h6-9,16,19H,1-5H3.
What are the key properties of dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,4,5-trimethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1039431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).