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

C17H16O6 — CID 67531510

IUPAC[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate
SMILESCOc1cc(OC)cc(C(OC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O6/c1-21-13-8-12(9-14(10-13)22-2)16(23-17(19)20)15(18)11-6-4-3-5-7-11/h3-10,16H,1-2H3,(H,19,20)
InChIKeyDFXJOGXHRXNGDA-UHFFFAOYSA-N
MW316.31 g/mol
LogP3.32
Rot. Bonds6

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

[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate (PubChem CID 67531510) has the molecular formula C17H16O6 and a molecular weight of 316.31 g/mol. Its IUPAC name is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate.

Molecular Properties

Compound Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate
PubChem CID67531510
Molecular FormulaC17H16O6
Molecular Weight316.31 g/mol
Exact Mass316.09
IUPAC Name[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate
SMILESCOc1cc(OC)cc(C(OC(=O)O)C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O6/c1-21-13-8-12(9-14(10-13)22-2)16(23-17(19)20)15(18)11-6-4-3-5-7-11/h3-10,16H,1-2H3,(H,19,20)
InChIKeyDFXJOGXHRXNGDA-UHFFFAOYSA-N
XLogP3.32
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 53.32
H-Bond Donors ≤ 51
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] hydrogen carbonate?
The IUPAC name of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate (CID 67531510) is [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate.
What is the SMILES notation for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate?
The canonical SMILES for [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate is COc1cc(OC)cc(C(OC(=O)O)C(=O)c2ccccc2)c1.
What is the InChIKey of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate?
The InChIKey is DFXJOGXHRXNGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O6/c1-21-13-8-12(9-14(10-13)22-2)16(23-17(19)20)15(18)11-6-4-3-5-7-11/h3-10,16H,1-2H3,(H,19,20).
What are the key properties of [1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate?
[1-(3,5-dimethoxyphenyl)-2-oxo-2-phenylethyl] hydrogen carbonate has a molecular weight of 316.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 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] hydrogen carbonate is sourced from PubChem (CID 67531510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).