[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate

C21H23Cl2NO8 — CID 23215646

IUPAC[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
SMILESCCCC(=O)OCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO8/c1-5-7-15(25)29-10-30-21(27)32-19-12(3)24-11(2)18(31-20(26)28-4)16(19)13-8-6-9-14(22)17(13)23/h6,8-9,16,24H,5,7,10H2,1-4H3
InChIKeyGCEXZXPETBIKES-UHFFFAOYSA-N
MW488.32 g/mol
LogP5.38
Rot. Bonds7

About [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate

[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate (PubChem CID 23215646) has the molecular formula C21H23Cl2NO8 and a molecular weight of 488.32 g/mol. Its IUPAC name is [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate.

Molecular Properties

Compound Name[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
PubChem CID23215646
Molecular FormulaC21H23Cl2NO8
Molecular Weight488.32 g/mol
Exact Mass487.08
IUPAC Name[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate
SMILESCCCC(=O)OCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C21H23Cl2NO8/c1-5-7-15(25)29-10-30-21(27)32-19-12(3)24-11(2)18(31-20(26)28-4)16(19)13-8-6-9-14(22)17(13)23/h6,8-9,16,24H,5,7,10H2,1-4H3
InChIKeyGCEXZXPETBIKES-UHFFFAOYSA-N
XLogP5.38
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.32
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate with MolForge

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Related Compounds

5-O-(butanoyloxymethyl) 3-O-methyl (4S)-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 22884799
5-O-(butanoyloxymethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 167600109
[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
CID 70474320
[4-(2,3-dichlorophenyl)-2-methyl-5-oxo-4,6-dihydro-1H-1,6-naphthyridin-3-yl] methyl carbonate
CID 70380491
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 169440420
5-O-ethyl 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3333
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215
ethyl 3-[[5-methoxycarbonyloxy-2,6-dimethyl-4-(2-phenylmethoxyphenyl)-1,4-dihydropyridin-3-yl]oxycarbonylamino]propanoate
CID 70411252
(4S)-4-(2,3-dichlorophenyl)-5-(4,6-dioxononan-5-yloxycarbonyl)-2,6-dimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 100912025
methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 89242340
1-[5-acetyl-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]ethanone
CID 163827025
5-O-ethyl 3-O-(trideuterio(113C)methyl) 4-(2,3-dichlorophenyl)-2-methyl-6-(113C)methyl-(5,6-13C2)1,4-dihydropyridine-3,5-dicarboxylate
CID 76973107

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate?
The IUPAC name of [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate (CID 23215646) is [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate.
What is the SMILES notation for [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate?
The canonical SMILES for [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate is CCCC(=O)OCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate?
The InChIKey is GCEXZXPETBIKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2NO8/c1-5-7-15(25)29-10-30-21(27)32-19-12(3)24-11(2)18(31-20(26)28-4)16(19)13-8-6-9-14(22)17(13)23/h6,8-9,16,24H,5,7,10H2,1-4H3.
What are the key properties of [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate?
[4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate has a molecular weight of 488.32 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dichlorophenyl)-5-methoxycarbonyloxy-2,6-dimethyl-1,4-dihydropyridin-3-yl]oxycarbonyloxymethyl butanoate is sourced from PubChem (CID 23215646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).