[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

C30H17Cl2NO7 — CID 126184459

IUPAC[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H17Cl2NO7/c31-24-14-22-23(15-25(24)32)28(36)33(27(22)35)20-10-6-19(7-11-20)29(37)39-16-26(34)17-8-12-21(13-9-17)40-30(38)18-4-2-1-3-5-18/h1-15H,16H2
InChIKeyJJUPNUKDRHJPNP-UHFFFAOYSA-N
MW574.37 g/mol
LogP6.05
Rot. Bonds7

About [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate

[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126184459) has the molecular formula C30H17Cl2NO7 and a molecular weight of 574.37 g/mol. Its IUPAC name is [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID126184459
Molecular FormulaC30H17Cl2NO7
Molecular Weight574.37 g/mol
Exact Mass573.04
IUPAC Name[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1
InChIInChI=1S/C30H17Cl2NO7/c31-24-14-22-23(15-25(24)32)28(36)33(27(22)35)20-10-6-19(7-11-20)29(37)39-16-26(34)17-8-12-21(13-9-17)40-30(38)18-4-2-1-3-5-18/h1-15H,16H2
InChIKeyJJUPNUKDRHJPNP-UHFFFAOYSA-N
XLogP6.05
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.37
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[3-(1,3-dioxoisoindol-2-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19646054
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
[2-[4-(2-chloro-6-nitrophenoxy)phenyl]-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126186577
[4-[2-[4-(1,8-dibromo-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoyl]oxyacetyl]phenyl] 3,4-dichlorobenzoate
CID 19645771
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[4-[2-[(2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoyl]oxyacetyl]phenyl] benzoate
CID 126182925
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
[2-(4-methylphenyl)-2-oxoethyl] 2-[4-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185598
[2-(4-ethylphenyl)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332079
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 1218417
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 1298893
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185360

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate (CID 126184459) is [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is O=C(COC(=O)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1)c1ccc(OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is JJUPNUKDRHJPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17Cl2NO7/c31-24-14-22-23(15-25(24)32)28(36)33(27(22)35)20-10-6-19(7-11-20)29(37)39-16-26(34)17-8-12-21(13-9-17)40-30(38)18-4-2-1-3-5-18/h1-15H,16H2.
What are the key properties of [2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate?
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 574.37 g/mol, XLogP of 6.05, 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-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126184459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).