acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate

C18H17FO4 — CID 3021833

IUPACacetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(=O)OCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FO4/c1-12(18(21)23-11-22-13(2)20)15-8-9-16(17(19)10-15)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyDOEZNJRGIBOCSQ-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.66
Rot. Bonds5

About acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate

acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 3021833) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID3021833
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Nameacetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(=O)OCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FO4/c1-12(18(21)23-11-22-13(2)20)15-8-9-16(17(19)10-15)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3
InChIKeyDOEZNJRGIBOCSQ-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 3021833) is acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(=O)OCOC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is DOEZNJRGIBOCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO4/c1-12(18(21)23-11-22-13(2)20)15-8-9-16(17(19)10-15)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3.
What are the key properties of acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 316.33 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 3021833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).