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

C18H18O5 — CID 15369705

IUPAC[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate
SMILESCOc1cc(OC)cc(C(OC(C)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O5/c1-12(19)23-18(17(20)13-7-5-4-6-8-13)14-9-15(21-2)11-16(10-14)22-3/h4-11,18H,1-3H3
InChIKeyIVWKEMXMFCKDSZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.19
Rot. Bonds6

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

[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate (PubChem CID 15369705) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate
PubChem CID15369705
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate
SMILESCOc1cc(OC)cc(C(OC(C)=O)C(=O)c2ccccc2)c1
InChIInChI=1S/C18H18O5/c1-12(19)23-18(17(20)13-7-5-4-6-8-13)14-9-15(21-2)11-16(10-14)22-3/h4-11,18H,1-3H3
InChIKeyIVWKEMXMFCKDSZ-UHFFFAOYSA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate (CID 15369705) is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate is COc1cc(OC)cc(C(OC(C)=O)C(=O)c2ccccc2)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate?
The InChIKey is IVWKEMXMFCKDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-12(19)23-18(17(20)13-7-5-4-6-8-13)14-9-15(21-2)11-16(10-14)22-3/h4-11,18H,1-3H3.
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate?
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] acetate has a molecular weight of 314.34 g/mol, XLogP of 3.19, 6 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] acetate is sourced from PubChem (CID 15369705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).