[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

C24H18F2O5 — CID 26201640

IUPAC[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H18F2O5/c1-14(23(28)19-9-12-21(25)22(26)13-19)30-24(29)18-5-3-16(4-6-18)17-7-10-20(11-8-17)31-15(2)27/h3-14H,1-2H3/t14-/m0/s1
InChIKeyMDPAJDWUEQCUJS-AWEZNQCLSA-N
MW424.40 g/mol
LogP4.99
Rot. Bonds6

About [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate

[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 26201640) has the molecular formula C24H18F2O5 and a molecular weight of 424.40 g/mol. Its IUPAC name is [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID26201640
Molecular FormulaC24H18F2O5
Molecular Weight424.40 g/mol
Exact Mass424.11
IUPAC Name[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)c3ccc(F)c(F)c3)cc2)cc1
InChIInChI=1S/C24H18F2O5/c1-14(23(28)19-9-12-21(25)22(26)13-19)30-24(29)18-5-3-16(4-6-18)17-7-10-20(11-8-17)31-15(2)27/h3-14H,1-2H3/t14-/m0/s1
InChIKeyMDPAJDWUEQCUJS-AWEZNQCLSA-N
XLogP4.99
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.40
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661722
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 7807565
[(2R)-1-(azepan-1-yl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 8977625
[1-(3,4-difluorophenyl)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 167836585
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-fluorobenzoate
CID 40728613
[1-(benzylamino)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 22830846
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate (CID 26201640) is [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)O[C@@H](C)C(=O)c3ccc(F)c(F)c3)cc2)cc1.
What is the InChIKey of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is MDPAJDWUEQCUJS-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H18F2O5/c1-14(23(28)19-9-12-21(25)22(26)13-19)30-24(29)18-5-3-16(4-6-18)17-7-10-20(11-8-17)31-15(2)27/h3-14H,1-2H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate?
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 424.40 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 26201640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).