[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate

C22H16F2O6 — CID 122173996

IUPAC[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
SMILESO=C(OCc1cccc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1
InChIInChI=1S/C22H16F2O6/c23-17-9-15(4-6-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-20(26)18(24)10-16/h1-10,25-26H,11-12H2
InChIKeyXOZKRECPKXTNAK-UHFFFAOYSA-N
MW414.36 g/mol
LogP4.09
Rot. Bonds6

About [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate

[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate (PubChem CID 122173996) has the molecular formula C22H16F2O6 and a molecular weight of 414.36 g/mol. Its IUPAC name is [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate.

Molecular Properties

Compound Name[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
PubChem CID122173996
Molecular FormulaC22H16F2O6
Molecular Weight414.36 g/mol
Exact Mass414.09
IUPAC Name[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate
SMILESO=C(OCc1cccc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1
InChIInChI=1S/C22H16F2O6/c23-17-9-15(4-6-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-20(26)18(24)10-16/h1-10,25-26H,11-12H2
InChIKeyXOZKRECPKXTNAK-UHFFFAOYSA-N
XLogP4.09
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
The IUPAC name of [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate (CID 122173996) is [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate.
What is the SMILES notation for [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
The canonical SMILES for [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate is O=C(OCc1cccc(COC(=O)c2ccc(O)c(F)c2)c1)c1ccc(O)c(F)c1.
What is the InChIKey of [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
The InChIKey is XOZKRECPKXTNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2O6/c23-17-9-15(4-6-19(17)25)21(27)29-11-13-2-1-3-14(8-13)12-30-22(28)16-5-7-20(26)18(24)10-16/h1-10,25-26H,11-12H2.
What are the key properties of [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate?
[3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate has a molecular weight of 414.36 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-fluoro-4-hydroxybenzoyl)oxymethyl]phenyl]methyl 3-fluoro-4-hydroxybenzoate is sourced from PubChem (CID 122173996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).