[2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate

C29H24O5 — CID 15108676

IUPAC[2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate
SMILESCC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C29H24O5/c1-21(30)28-26(33-20-23-13-7-3-8-14-23)17-25(32-19-22-11-5-2-6-12-22)18-27(28)34-29(31)24-15-9-4-10-16-24/h2-18H,19-20H2,1H3
InChIKeyKFJGEGBDEGHMTR-UHFFFAOYSA-N
MW452.51 g/mol
LogP6.27
Rot. Bonds9

About [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate

[2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate (PubChem CID 15108676) has the molecular formula C29H24O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate.

Molecular Properties

Compound Name[2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate
PubChem CID15108676
Molecular FormulaC29H24O5
Molecular Weight452.51 g/mol
Exact Mass452.16
IUPAC Name[2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate
SMILESCC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1OC(=O)c1ccccc1
InChIInChI=1S/C29H24O5/c1-21(30)28-26(33-20-23-13-7-3-8-14-23)17-25(32-19-22-11-5-2-6-12-22)18-27(28)34-29(31)24-15-9-4-10-16-24/h2-18H,19-20H2,1H3
InChIKeyKFJGEGBDEGHMTR-UHFFFAOYSA-N
XLogP6.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 15797
Apigenin
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Biochanin A
CID 5280373
Amentoflavone
CID 5281600
Rottlerin
CID 5281847
Prunetin
CID 5281804
Genkwanin
CID 5281617
Sophoraflavanone B
CID 480764
Acacetin
CID 5280442

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate?
The IUPAC name of [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate (CID 15108676) is [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate.
What is the SMILES notation for [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate?
The canonical SMILES for [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate is CC(=O)c1c(OCc2ccccc2)cc(OCc2ccccc2)cc1OC(=O)c1ccccc1.
What is the InChIKey of [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate?
The InChIKey is KFJGEGBDEGHMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O5/c1-21(30)28-26(33-20-23-13-7-3-8-14-23)17-25(32-19-22-11-5-2-6-12-22)18-27(28)34-29(31)24-15-9-4-10-16-24/h2-18H,19-20H2,1H3.
What are the key properties of [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate?
[2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate has a molecular weight of 452.51 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-3,5-bis(phenylmethoxy)phenyl] benzoate is sourced from PubChem (CID 15108676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).