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

C20H21Cl2N3O4 — CID 54077442

IUPAC3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCOCCCOC(=O)C1C(C)=NC(C)=C(c2nnco2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2N3O4/c1-11-15(19-25-23-10-29-19)17(13-6-4-7-14(21)18(13)22)16(12(2)24-11)20(26)28-9-5-8-27-3/h4,6-7,10,16-17H,5,8-9H2,1-3H3
InChIKeyMKRUXKXGVGGUAN-UHFFFAOYSA-N
MW438.31 g/mol
LogP4.56
Rot. Bonds7

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

3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 54077442) has the molecular formula C20H21Cl2N3O4 and a molecular weight of 438.31 g/mol. Its IUPAC name is 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Name3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
PubChem CID54077442
Molecular FormulaC20H21Cl2N3O4
Molecular Weight438.31 g/mol
Exact Mass437.09
IUPAC Name3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate
SMILESCOCCCOC(=O)C1C(C)=NC(C)=C(c2nnco2)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C20H21Cl2N3O4/c1-11-15(19-25-23-10-29-19)17(13-6-4-7-14(21)18(13)22)16(12(2)24-11)20(26)28-9-5-8-27-3/h4,6-7,10,16-17H,5,8-9H2,1-3H3
InChIKeyMKRUXKXGVGGUAN-UHFFFAOYSA-N
XLogP4.56
TPSA86.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.31
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate (CID 54077442) is 3-methoxypropyl 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 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is COCCCOC(=O)C1C(C)=NC(C)=C(c2nnco2)C1c1cccc(Cl)c1Cl.
What is the InChIKey of 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is MKRUXKXGVGGUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O4/c1-11-15(19-25-23-10-29-19)17(13-6-4-7-14(21)18(13)22)16(12(2)24-11)20(26)28-9-5-8-27-3/h4,6-7,10,16-17H,5,8-9H2,1-3H3.
What are the key properties of 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate?
3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 438.31 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-5-(1,3,4-oxadiazol-2-yl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 54077442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).