[4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate

C24H22O6 — CID 4124653

IUPAC[4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate
SMILESCC(=O)Oc1cc(OCc2ccccc2)c(OC(C)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C24H22O6/c1-17(25)29-21-13-22(27-15-19-9-5-3-6-10-19)24(30-18(2)26)23(14-21)28-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyCSSMRIUJVDNLGI-UHFFFAOYSA-N
MW406.43 g/mol
LogP4.70
Rot. Bonds8

About [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate

[4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate (PubChem CID 4124653) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate.

Molecular Properties

Compound Name[4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate
PubChem CID4124653
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name[4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate
SMILESCC(=O)Oc1cc(OCc2ccccc2)c(OC(C)=O)c(OCc2ccccc2)c1
InChIInChI=1S/C24H22O6/c1-17(25)29-21-13-22(27-15-19-9-5-3-6-10-19)24(30-18(2)26)23(14-21)28-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3
InChIKeyCSSMRIUJVDNLGI-UHFFFAOYSA-N
XLogP4.70
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate?
The IUPAC name of [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate (CID 4124653) is [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate.
What is the SMILES notation for [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate?
The canonical SMILES for [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate is CC(=O)Oc1cc(OCc2ccccc2)c(OC(C)=O)c(OCc2ccccc2)c1.
What is the InChIKey of [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate?
The InChIKey is CSSMRIUJVDNLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O6/c1-17(25)29-21-13-22(27-15-19-9-5-3-6-10-19)24(30-18(2)26)23(14-21)28-16-20-11-7-4-8-12-20/h3-14H,15-16H2,1-2H3.
What are the key properties of [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate?
[4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate has a molecular weight of 406.43 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-3,5-bis(phenylmethoxy)phenyl] acetate is sourced from PubChem (CID 4124653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).