1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate

C19H19FO4 — CID 3395

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IUPAC1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
InChIKeyALIVXCSEERJYHU-UHFFFAOYSA-N
MW330.36 g/mol
LogP4.05
Rot. Bonds5

About 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate

1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 3395) has the molecular formula C19H19FO4 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID3395
Molecular FormulaC19H19FO4
Molecular Weight330.36 g/mol
Exact Mass330.13
IUPAC Name1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3
InChIKeyALIVXCSEERJYHU-UHFFFAOYSA-N
XLogP4.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 54.05
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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Related Compounds

Flurbiprofen
CID 3394
Esflurbiprofen
CID 72099
Tarenflurbil
CID 92337
Flurbiprofen Sodium
CID 23684814
4-Biphenylylacetic acid ethyl ester
CID 26436
Nitroflurbiprofen
CID 119387
Flurbiprofen Methyl Ester
CID 4127
Fluenetil
CID 20288
Ocufen
CID 23706216
Ethyl diphenylacetate
CID 226748
Propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9837805
Butyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 9899945

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 3395) is 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is ALIVXCSEERJYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO4/c1-12(19(22)24-14(3)23-13(2)21)16-9-10-17(18(20)11-16)15-7-5-4-6-8-15/h4-12,14H,1-3H3.
What are the key properties of 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate?
1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 330.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 3395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).