[4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate

C17H16O5 — CID 24751172

IUPAC[4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate
SMILESCOC(=O)OC(c1ccccc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H16O5/c1-12(18)21-15-10-8-14(9-11-15)16(22-17(19)20-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3
InChIKeyQEJGDPBAAHQBHG-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.48
Rot. Bonds4

About [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate

[4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate (PubChem CID 24751172) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate
PubChem CID24751172
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate
SMILESCOC(=O)OC(c1ccccc1)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C17H16O5/c1-12(18)21-15-10-8-14(9-11-15)16(22-17(19)20-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3
InChIKeyQEJGDPBAAHQBHG-UHFFFAOYSA-N
XLogP3.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate?
The IUPAC name of [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate (CID 24751172) is [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate?
The canonical SMILES for [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate is COC(=O)OC(c1ccccc1)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate?
The InChIKey is QEJGDPBAAHQBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-12(18)21-15-10-8-14(9-11-15)16(22-17(19)20-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3.
What are the key properties of [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate?
[4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate has a molecular weight of 300.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methoxycarbonyloxy(phenyl)methyl]phenyl] acetate is sourced from PubChem (CID 24751172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).