phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate

C22H17FO5 — CID 21416424

IUPACphenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate
SMILESCOc1cc(F)ccc1-c1ccc(OC(C)=O)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C22H17FO5/c1-14(24)27-20-11-8-15(18-10-9-16(23)13-21(18)26-2)12-19(20)22(25)28-17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKeyMKHFVWMEURBKFV-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.65
Rot. Bonds5

About phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate

phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate (PubChem CID 21416424) has the molecular formula C22H17FO5 and a molecular weight of 380.37 g/mol. Its IUPAC name is phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate.

Molecular Properties

Compound Namephenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate
PubChem CID21416424
Molecular FormulaC22H17FO5
Molecular Weight380.37 g/mol
Exact Mass380.11
IUPAC Namephenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate
SMILESCOc1cc(F)ccc1-c1ccc(OC(C)=O)c(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C22H17FO5/c1-14(24)27-20-11-8-15(18-10-9-16(23)13-21(18)26-2)12-19(20)22(25)28-17-6-4-3-5-7-17/h3-13H,1-2H3
InChIKeyMKHFVWMEURBKFV-UHFFFAOYSA-N
XLogP4.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate 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 phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate?
The IUPAC name of phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate (CID 21416424) is phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate.
What is the SMILES notation for phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate?
The canonical SMILES for phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate is COc1cc(F)ccc1-c1ccc(OC(C)=O)c(C(=O)Oc2ccccc2)c1.
What is the InChIKey of phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate?
The InChIKey is MKHFVWMEURBKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5/c1-14(24)27-20-11-8-15(18-10-9-16(23)13-21(18)26-2)12-19(20)22(25)28-17-6-4-3-5-7-17/h3-13H,1-2H3.
What are the key properties of phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate?
phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate has a molecular weight of 380.37 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-acetyloxy-5-(4-fluoro-2-methoxyphenyl)benzoate is sourced from PubChem (CID 21416424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).