[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

C23H17ClO5 — CID 8661720

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C23H17ClO5/c1-15(25)29-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(27)28-14-22(26)20-4-2-3-5-21(20)24/h2-13H,14H2,1H3
InChIKeyAZXQWTKBYMNUQU-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.97
Rot. Bonds6

About [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate

[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (PubChem CID 8661720) has the molecular formula C23H17ClO5 and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
PubChem CID8661720
Molecular FormulaC23H17ClO5
Molecular Weight408.84 g/mol
Exact Mass408.08
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
SMILESCC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)cc1
InChIInChI=1S/C23H17ClO5/c1-15(25)29-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(27)28-14-22(26)20-4-2-3-5-21(20)24/h2-13H,14H2,1H3
InChIKeyAZXQWTKBYMNUQU-UHFFFAOYSA-N
XLogP4.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.97
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-(4-acetyloxyphenyl)-2-oxoethyl] benzoate
CID 4569147
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 8661722
[2-(4-acetyloxyphenyl)-2-oxoethyl] naphthalene-1-carboxylate
CID 3298622
[2-oxo-2-(2-phenylethylamino)ethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373706
2-(4-chlorophenoxy)ethyl 4-(4-acetyloxyphenyl)benzoate
CID 7807558
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 5040133
benzyl 4-acetyloxybenzoate
CID 734064
[2-(2-chlorophenyl)-2-oxoethyl] 2-acetamidobenzoate
CID 2066331
[2-(2-chlorophenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8656943
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(3-methylanilino)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate
CID 7373696

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate (CID 8661720) is [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is CC(=O)Oc1ccc(-c2ccc(C(=O)OCC(=O)c3ccccc3Cl)cc2)cc1.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
The InChIKey is AZXQWTKBYMNUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO5/c1-15(25)29-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(27)28-14-22(26)20-4-2-3-5-21(20)24/h2-13H,14H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate?
[2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate has a molecular weight of 408.84 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 4-(4-acetyloxyphenyl)benzoate is sourced from PubChem (CID 8661720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).