[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate

C30H19Cl2NO5 — CID 126185360

IUPAC[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C30H19Cl2NO5/c1-17-7-8-21(13-26(17)33-28(35)22-14-24(31)25(32)15-23(22)29(33)36)30(37)38-16-27(34)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3
InChIKeyJXNLCZAASXZJBH-UHFFFAOYSA-N
MW544.39 g/mol
LogP6.81
Rot. Bonds6

About [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate

[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate (PubChem CID 126185360) has the molecular formula C30H19Cl2NO5 and a molecular weight of 544.39 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
PubChem CID126185360
Molecular FormulaC30H19Cl2NO5
Molecular Weight544.39 g/mol
Exact Mass543.06
IUPAC Name[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C30H19Cl2NO5/c1-17-7-8-21(13-26(17)33-28(35)22-14-24(31)25(32)15-23(22)29(33)36)30(37)38-16-27(34)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3
InChIKeyJXNLCZAASXZJBH-UHFFFAOYSA-N
XLogP6.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 3-(1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 1213989
[2-[4-(4-methylbenzoyl)oxyphenyl]-2-oxoethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate
CID 126185864
phenacyl 2-(2-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1035034
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23907240
[2-(4-methylphenyl)-2-oxoethyl] 2-[2-[2-(4-methylphenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126186063
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1216905
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)benzoate
CID 126184459
[2-(4-chlorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-sulfanylphenyl)isoindole-5-carboxylate
CID 23968270
2-oxopropyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1218329
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)benzoate
CID 1332724
[2-(4-bromophenyl)-2-oxoethyl] 2-(2,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 983727

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The IUPAC name of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate (CID 126185360) is [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate.
What is the SMILES notation for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The canonical SMILES for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
The InChIKey is JXNLCZAASXZJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19Cl2NO5/c1-17-7-8-21(13-26(17)33-28(35)22-14-24(31)25(32)15-23(22)29(33)36)30(37)38-16-27(34)20-11-9-19(10-12-20)18-5-3-2-4-6-18/h2-15H,16H2,1H3.
What are the key properties of [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate?
[2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate has a molecular weight of 544.39 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylphenyl)ethyl] 3-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylbenzoate is sourced from PubChem (CID 126185360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).