5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

C21H23Cl2NO6 — CID 54196044

IUPAC5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3/t16?,18-/m1/s1
InChIKeyPLWGSEYKEKXMIX-UHUGOGIASA-N
MW456.32 g/mol
LogP4.46
Rot. Bonds7

About 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54196044) has the molecular formula C21H23Cl2NO6 and a molecular weight of 456.32 g/mol. Its IUPAC name is 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
PubChem CID54196044
Molecular FormulaC21H23Cl2NO6
Molecular Weight456.32 g/mol
Exact Mass455.09
IUPAC Name5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3/t16?,18-/m1/s1
InChIKeyPLWGSEYKEKXMIX-UHUGOGIASA-N
XLogP4.46
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54196044) is 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl.
What is the InChIKey of 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is PLWGSEYKEKXMIX-UHUGOGIASA-N. The full InChI is InChI=1S/C21H23Cl2NO6/c1-5-7-15(25)29-10-30-21(27)17-12(3)24-11(2)16(20(26)28-4)18(17)13-8-6-9-14(22)19(13)23/h6,8-9,16,18H,5,7,10H2,1-4H3/t16?,18-/m1/s1.
What are the key properties of 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate?
5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 456.32 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(butanoyloxymethyl) 3-O-methyl (4R)-4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54196044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).