[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate

C16H21FO6 — CID 118612744

IUPAC[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
SMILESCCOC(=O)OCC(C)(C)c1ccc(F)cc1OC(=O)OCC
InChIInChI=1S/C16H21FO6/c1-5-20-14(18)22-10-16(3,4)12-8-7-11(17)9-13(12)23-15(19)21-6-2/h7-9H,5-6,10H2,1-4H3
InChIKeyRPSDWXMPKDRLNG-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.81
Rot. Bonds6

About [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate

[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate (PubChem CID 118612744) has the molecular formula C16H21FO6 and a molecular weight of 328.34 g/mol. Its IUPAC name is [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate.

Molecular Properties

Compound Name[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
PubChem CID118612744
Molecular FormulaC16H21FO6
Molecular Weight328.34 g/mol
Exact Mass328.13
IUPAC Name[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate
SMILESCCOC(=O)OCC(C)(C)c1ccc(F)cc1OC(=O)OCC
InChIInChI=1S/C16H21FO6/c1-5-20-14(18)22-10-16(3,4)12-8-7-11(17)9-13(12)23-15(19)21-6-2/h7-9H,5-6,10H2,1-4H3
InChIKeyRPSDWXMPKDRLNG-UHFFFAOYSA-N
XLogP3.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbonyl 2-(2-ethoxycarbonyloxy-4-fluorophenyl)acetate
CID 118612853
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
[2-[2-[amino(methyl)amino]acetyl]-5-fluorophenyl] ethyl carbonate
CID 141180101
potassium 2-ethoxycarbonyloxy-5-fluorobenzenesulfonate
CID 134121231
bis[(2-tert-butyl-4-fluorophenyl)methyl] carbonate
CID 142757678
(5-amino-2,3,4-trifluorophenyl) ethyl carbonate
CID 86749657
2,2-dimethylpropyl ethyl carbonate;2,2-dimethylpropyl phenyl carbonate
CID 159920940
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
(4-ethoxycarbonyloxyfuran-3-yl) ethyl carbonate
CID 70484352
2-amino-2-(4-fluoro-2-methoxyphenyl)propan-1-ol
CID 55273470

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate?
The IUPAC name of [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate (CID 118612744) is [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate.
What is the SMILES notation for [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate?
The canonical SMILES for [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate is CCOC(=O)OCC(C)(C)c1ccc(F)cc1OC(=O)OCC.
What is the InChIKey of [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate?
The InChIKey is RPSDWXMPKDRLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO6/c1-5-20-14(18)22-10-16(3,4)12-8-7-11(17)9-13(12)23-15(19)21-6-2/h7-9H,5-6,10H2,1-4H3.
What are the key properties of [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate?
[2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate has a molecular weight of 328.34 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxycarbonyloxy-4-fluorophenyl)-2-methylpropyl] ethyl carbonate is sourced from PubChem (CID 118612744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).