2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

C20H21Cl2N3O3 — CID 54022143

IUPAC2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(c2nnco2)C(c2cccc(Cl)c2Cl)C1C(=O)OCC(C)C
InChIInChI=1S/C20H21Cl2N3O3/c1-10(2)8-27-20(26)16-12(4)24-11(3)15(19-25-23-9-28-19)17(16)13-6-5-7-14(21)18(13)22/h5-7,9-10,16-17H,8H2,1-4H3
InChIKeyKZRDQMIRWGYTLX-UHFFFAOYSA-N
MW422.31 g/mol
LogP5.18
Rot. Bonds5

About 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate

2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54022143) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54022143
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C)=C(c2nnco2)C(c2cccc(Cl)c2Cl)C1C(=O)OCC(C)C
InChIInChI=1S/C20H21Cl2N3O3/c1-10(2)8-27-20(26)16-12(4)24-11(3)15(19-25-23-9-28-19)17(16)13-6-5-7-14(21)18(13)22/h5-7,9-10,16-17H,8H2,1-4H3
InChIKeyKZRDQMIRWGYTLX-UHFFFAOYSA-N
XLogP5.18
TPSA77.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.31
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (CID 54022143) is 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is CC1=NC(C)=C(c2nnco2)C(c2cccc(Cl)c2Cl)C1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is KZRDQMIRWGYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-10(2)8-27-20(26)16-12(4)24-11(3)15(19-25-23-9-28-19)17(16)13-6-5-7-14(21)18(13)22/h5-7,9-10,16-17H,8H2,1-4H3.
What are the key properties of 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 422.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54022143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).