[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate

C25H24O6 — CID 16528099

IUPAC[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccccc2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H24O6/c1-28-22-14-19(15-23(29-2)24(22)30-3)21(26)16-31-25(27)20-12-8-7-11-18(20)13-17-9-5-4-6-10-17/h4-12,14-15H,13,16H2,1-3H3
InChIKeyCREORWLOWCBPDV-UHFFFAOYSA-N
MW420.46 g/mol
LogP4.34
Rot. Bonds9

About [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate

[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate (PubChem CID 16528099) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate
PubChem CID16528099
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate
SMILESCOc1cc(C(=O)COC(=O)c2ccccc2Cc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C25H24O6/c1-28-22-14-19(15-23(29-2)24(22)30-3)21(26)16-31-25(27)20-12-8-7-11-18(20)13-17-9-5-4-6-10-17/h4-12,14-15H,13,16H2,1-3H3
InChIKeyCREORWLOWCBPDV-UHFFFAOYSA-N
XLogP4.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate (CID 16528099) is [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate is COc1cc(C(=O)COC(=O)c2ccccc2Cc2ccccc2)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate?
The InChIKey is CREORWLOWCBPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-28-22-14-19(15-23(29-2)24(22)30-3)21(26)16-31-25(27)20-12-8-7-11-18(20)13-17-9-5-4-6-10-17/h4-12,14-15H,13,16H2,1-3H3.
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate?
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate has a molecular weight of 420.46 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2-benzylbenzoate is sourced from PubChem (CID 16528099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).