[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate

C22H14ClNO7 — CID 1298893

IUPAC[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H14ClNO7/c23-18-11-8-16(12-19(18)24(28)29)21(26)30-13-20(25)14-6-9-17(10-7-14)31-22(27)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyVKHFFULRLZWPQC-UHFFFAOYSA-N
MW439.81 g/mol
LogP4.51
Rot. Bonds7

About [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate

[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (PubChem CID 1298893) has the molecular formula C22H14ClNO7 and a molecular weight of 439.81 g/mol. Its IUPAC name is [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
PubChem CID1298893
Molecular FormulaC22H14ClNO7
Molecular Weight439.81 g/mol
Exact Mass439.05
IUPAC Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
SMILESO=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C22H14ClNO7/c23-18-11-8-16(12-19(18)24(28)29)21(26)30-13-20(25)14-6-9-17(10-7-14)31-22(27)15-4-2-1-3-5-15/h1-12H,13H2
InChIKeyVKHFFULRLZWPQC-UHFFFAOYSA-N
XLogP4.51
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.81
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 2714915
phenacyl 4-bromo-3-nitrobenzoate
CID 1422605
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
[4-[2-(4-chlorobenzoyl)oxyacetyl]phenyl] 4-nitrobenzoate
CID 19645392
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471123
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 3-bromobenzoate
CID 1218403
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]benzoate
CID 1338668
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126184459

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate (CID 1298893) is [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate.
What is the SMILES notation for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The canonical SMILES for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is O=C(COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
The InChIKey is VKHFFULRLZWPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO7/c23-18-11-8-16(12-19(18)24(28)29)21(26)30-13-20(25)14-6-9-17(10-7-14)31-22(27)15-4-2-1-3-5-15/h1-12H,13H2.
What are the key properties of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate?
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate has a molecular weight of 439.81 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 1298893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).