[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate

C17H16O5 — CID 134220564

IUPAC[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate
SMILESCOc1cc(OC)cc(C(OC=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O5/c1-20-14-8-13(9-15(10-14)21-2)17(22-11-18)16(19)12-6-4-3-5-7-12/h3-11,17H,1-2H3
InChIKeySTEWVEDLSMDXGD-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.80
Rot. Bonds7

About [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate

[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate (PubChem CID 134220564) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate
PubChem CID134220564
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate
SMILESCOc1cc(OC)cc(C(OC=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O5/c1-20-14-8-13(9-15(10-14)21-2)17(22-11-18)16(19)12-6-4-3-5-7-12/h3-11,17H,1-2H3
InChIKeySTEWVEDLSMDXGD-UHFFFAOYSA-N
XLogP2.80
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate (CID 134220564) is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate is COc1cc(OC)cc(C(OC=O)C(=O)c2ccccc2)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate?
The InChIKey is STEWVEDLSMDXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-20-14-8-13(9-15(10-14)21-2)17(22-11-18)16(19)12-6-4-3-5-7-12/h3-11,17H,1-2H3.
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate?
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate has a molecular weight of 300.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] formate is sourced from PubChem (CID 134220564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).