2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

C43H22Cl2N2O7 — CID 3110126

IUPAC2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1C(=O)c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1C(=O)c1ccccc1)C2=O
InChIInChI=1S/C43H22Cl2N2O7/c44-27-13-17-35(33(21-27)38(49)23-7-3-1-4-8-23)46-40(51)29-15-11-25(19-31(29)42(46)53)37(48)26-12-16-30-32(20-26)43(54)47(41(30)52)36-18-14-28(45)22-34(36)39(50)24-9-5-2-6-10-24/h1-22H
InChIKeyXQTRJSTUQVNFNC-UHFFFAOYSA-N
MW749.56 g/mol
LogP8.29
Rot. Bonds8

About 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione

2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (PubChem CID 3110126) has the molecular formula C43H22Cl2N2O7 and a molecular weight of 749.56 g/mol. Its IUPAC name is 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
PubChem CID3110126
Molecular FormulaC43H22Cl2N2O7
Molecular Weight749.56 g/mol
Exact Mass748.08
IUPAC Name2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
SMILESO=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1C(=O)c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1C(=O)c1ccccc1)C2=O
InChIInChI=1S/C43H22Cl2N2O7/c44-27-13-17-35(33(21-27)38(49)23-7-3-1-4-8-23)46-40(51)29-15-11-25(19-31(29)42(46)53)37(48)26-12-16-30-32(20-26)43(54)47(41(30)52)36-18-14-28(45)22-34(36)39(50)24-9-5-2-6-10-24/h1-22H
InChIKeyXQTRJSTUQVNFNC-UHFFFAOYSA-N
XLogP8.29
TPSA125.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.56
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenyl)-5-[2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 129198914
2-[2-(4-chlorobenzoyl)-4-methoxyphenyl]isoindole-1,3-dione
CID 168519707
phenacyl 2-(2,4-dichlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1159373
2-(5-chloro-2-hydroxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 777395
(1S,2S,6S,7R)-4-(2-benzoyl-4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11896118
17-(2-benzoyl-4-chlorophenyl)-1,8-dibromo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 3114420
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
4-chloro-2-[[2-(2-hydroxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 46868655
[2-(2,4-dichlorophenyl)-2-oxoethyl] 2-[2-[2-(2,4-dichlorophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126183523

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The IUPAC name of 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione (CID 3110126) is 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione.
What is the SMILES notation for 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The canonical SMILES for 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is O=C(c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1C(=O)c1ccccc1)C2=O)c1ccc2c(c1)C(=O)N(c1ccc(Cl)cc1C(=O)c1ccccc1)C2=O.
What is the InChIKey of 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
The InChIKey is XQTRJSTUQVNFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H22Cl2N2O7/c44-27-13-17-35(33(21-27)38(49)23-7-3-1-4-8-23)46-40(51)29-15-11-25(19-31(29)42(46)53)37(48)26-12-16-30-32(20-26)43(54)47(41(30)52)36-18-14-28(45)22-34(36)39(50)24-9-5-2-6-10-24/h1-22H.
What are the key properties of 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione?
2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione has a molecular weight of 749.56 g/mol, XLogP of 8.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzoyl-4-chlorophenyl)-5-[2-(2-benzoyl-4-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione is sourced from PubChem (CID 3110126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).