[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate

C14H14Cl2O5 — CID 58234730

IUPAC[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate
SMILESO=C(Cl)OC(Cl)c1ccccc1OC(=O)OC1CCCC1
InChIInChI=1S/C14H14Cl2O5/c15-12(21-13(16)17)10-7-3-4-8-11(10)20-14(18)19-9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2
InChIKeyPZKQUHISFDDBOY-UHFFFAOYSA-N
MW333.17 g/mol
LogP4.76
Rot. Bonds4

About [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate

[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate (PubChem CID 58234730) has the molecular formula C14H14Cl2O5 and a molecular weight of 333.17 g/mol. Its IUPAC name is [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate.

Molecular Properties

Compound Name[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate
PubChem CID58234730
Molecular FormulaC14H14Cl2O5
Molecular Weight333.17 g/mol
Exact Mass332.02
IUPAC Name[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate
SMILESO=C(Cl)OC(Cl)c1ccccc1OC(=O)OC1CCCC1
InChIInChI=1S/C14H14Cl2O5/c15-12(21-13(16)17)10-7-3-4-8-11(10)20-14(18)19-9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2
InChIKeyPZKQUHISFDDBOY-UHFFFAOYSA-N
XLogP4.76
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.17
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate?
The IUPAC name of [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate (CID 58234730) is [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate.
What is the SMILES notation for [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate?
The canonical SMILES for [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate is O=C(Cl)OC(Cl)c1ccccc1OC(=O)OC1CCCC1.
What is the InChIKey of [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate?
The InChIKey is PZKQUHISFDDBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2O5/c15-12(21-13(16)17)10-7-3-4-8-11(10)20-14(18)19-9-5-1-2-6-9/h3-4,7-9,12H,1-2,5-6H2.
What are the key properties of [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate?
[2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate has a molecular weight of 333.17 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[carbonochloridoyloxy(chloro)methyl]phenyl] cyclopentyl carbonate is sourced from PubChem (CID 58234730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).