[2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate

C18H18O4 — CID 2399222

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESCOc1ccc(C(=O)COC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-21-16-10-8-15(9-11-16)17(19)13-22-18(20)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12-13H2,1H3
InChIKeyQBODFOPBYKUZLS-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.05
Rot. Bonds7

About [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate

[2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2399222) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2399222
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate
SMILESCOc1ccc(C(=O)COC(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H18O4/c1-21-16-10-8-15(9-11-16)17(19)13-22-18(20)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12-13H2,1H3
InChIKeyQBODFOPBYKUZLS-UHFFFAOYSA-N
XLogP3.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Fenofibrate
CID 3339
Avobenzone
CID 51040
4'-Methoxyacetophenone
CID 7476
Methyl anisate
CID 8499
Phenyl benzoate
CID 7169
Sofalcone
CID 5282219
Efloxate
CID 8395
4'-Methoxychalcone
CID 641818
Ethyl anisate
CID 60979
2-Hydroxy-1-(4-(hydroxyethoxy)phenyl)-2-methyl-1-propanone
CID 86266
1-(4-Methoxy-phenyl)-2-phenyl-ethane-1,2-dione
CID 31494
4,4'-Dimethoxybenzil
CID 71043

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate (CID 2399222) is [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate is COc1ccc(C(=O)COC(=O)CCc2ccccc2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is QBODFOPBYKUZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-21-16-10-8-15(9-11-16)17(19)13-22-18(20)12-7-14-5-3-2-4-6-14/h2-6,8-11H,7,12-13H2,1H3.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 298.34 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2399222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).