[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate

C27H37Cl2NO6 — CID 70474320

IUPAC[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
SMILESCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C27H37Cl2NO6/c1-5-7-8-9-10-11-12-13-17-34-27(32)36-25-19(4)30-18(3)24(35-26(31)33-6-2)22(25)20-15-14-16-21(28)23(20)29/h14-16,22,30H,5-13,17H2,1-4H3
InChIKeyGFLIVWMUVSPMCD-UHFFFAOYSA-N
MW542.50 g/mol
LogP8.61
Rot. Bonds13

About [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate

[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate (PubChem CID 70474320) has the molecular formula C27H37Cl2NO6 and a molecular weight of 542.50 g/mol. Its IUPAC name is [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
PubChem CID70474320
Molecular FormulaC27H37Cl2NO6
Molecular Weight542.50 g/mol
Exact Mass541.20
IUPAC Name[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate
SMILESCCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)C1c1cccc(Cl)c1Cl
InChIInChI=1S/C27H37Cl2NO6/c1-5-7-8-9-10-11-12-13-17-34-27(32)36-25-19(4)30-18(3)24(35-26(31)33-6-2)22(25)20-15-14-16-21(28)23(20)29/h14-16,22,30H,5-13,17H2,1-4H3
InChIKeyGFLIVWMUVSPMCD-UHFFFAOYSA-N
XLogP8.61
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.50
LogP ≤ 58.61
H-Bond Donors ≤ 51
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 [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
The IUPAC name of [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate (CID 70474320) is [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate.
What is the SMILES notation for [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
The canonical SMILES for [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate is CCCCCCCCCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC)C1c1cccc(Cl)c1Cl.
What is the InChIKey of [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
The InChIKey is GFLIVWMUVSPMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37Cl2NO6/c1-5-7-8-9-10-11-12-13-17-34-27(32)36-25-19(4)30-18(3)24(35-26(31)33-6-2)22(25)20-15-14-16-21(28)23(20)29/h14-16,22,30H,5-13,17H2,1-4H3.
What are the key properties of [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate?
[5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate has a molecular weight of 542.50 g/mol, XLogP of 8.61, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-decoxycarbonyloxy-4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl] ethyl carbonate is sourced from PubChem (CID 70474320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).