dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H27NO4 — CID 5123236

IUPACdipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C21H27NO4/c1-12(2)25-20(23)17-14(5)22-15(6)18(21(24)26-13(3)4)19(17)16-10-8-7-9-11-16/h7-13,19,22H,1-6H3
InChIKeySLUUOGRBGOLHOG-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.82
Rot. Bonds5

About dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate

dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5123236) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5123236
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Namedipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C21H27NO4/c1-12(2)25-20(23)17-14(5)22-15(6)18(21(24)26-13(3)4)19(17)16-10-8-7-9-11-16/h7-13,19,22H,1-6H3
InChIKeySLUUOGRBGOLHOG-UHFFFAOYSA-N
XLogP3.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 5123236) is dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SLUUOGRBGOLHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-12(2)25-20(23)17-14(5)22-15(6)18(21(24)26-13(3)4)19(17)16-10-8-7-9-11-16/h7-13,19,22H,1-6H3.
What are the key properties of dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate?
dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5123236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).