2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione

C40H28N2O6 — CID 161175486

IUPAC2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione
SMILESO=C(CCc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)CCc5ccccc5)cc4C3=O)c1)C2=O
InChIInChI=1S/C40H28N2O6/c43-35(20-14-25-8-3-1-4-9-25)27-16-18-31-33(22-27)39(47)41(37(31)45)29-12-7-13-30(24-29)42-38(46)32-19-17-28(23-34(32)40(42)48)36(44)21-15-26-10-5-2-6-11-26/h1-13,16-19,22-24H,14-15,20-21H2
InChIKeyURTBSFVHTHOJSX-UHFFFAOYSA-N
MW632.67 g/mol
LogP6.92
Rot. Bonds10

About 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione

2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione (PubChem CID 161175486) has the molecular formula C40H28N2O6 and a molecular weight of 632.67 g/mol. Its IUPAC name is 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione
PubChem CID161175486
Molecular FormulaC40H28N2O6
Molecular Weight632.67 g/mol
Exact Mass632.19
IUPAC Name2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione
SMILESO=C(CCc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)CCc5ccccc5)cc4C3=O)c1)C2=O
InChIInChI=1S/C40H28N2O6/c43-35(20-14-25-8-3-1-4-9-25)27-16-18-31-33(22-27)39(47)41(37(31)45)29-12-7-13-30(24-29)42-38(46)32-19-17-28(23-34(32)40(42)48)36(44)21-15-26-10-5-2-6-11-26/h1-13,16-19,22-24H,14-15,20-21H2
InChIKeyURTBSFVHTHOJSX-UHFFFAOYSA-N
XLogP6.92
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.67
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylphenyl)-1,3-dioxo-N-(2-phenylethyl)isoindole-5-carboxamide
CID 17361193
5-benzoyl-2-(3-hydroxyphenyl)isoindole-1,3-dione
CID 761887
2-[3-(2-bromoacetyl)phenyl]isoindole-1,3-dione
CID 20552173
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
4-[3-(1,3-dioxoisoindol-2-yl)phenyl]benzoic acid
CID 168517547
2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
4-(1,3-dioxo-2-phenylisoindole-5-carbonyl)phthalic acid
CID 57076792
N-benzyl-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 19132955
1,3-dioxo-2-(3-sulfamoylphenyl)isoindole-5-carboxylic acid
CID 4155105
1-[4-(aminomethyl)phenyl]-3-phenylpropan-1-one
CID 116548233

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione?
The IUPAC name of 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione (CID 161175486) is 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione?
The canonical SMILES for 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione is O=C(CCc1ccccc1)c1ccc2c(c1)C(=O)N(c1cccc(N3C(=O)c4ccc(C(=O)CCc5ccccc5)cc4C3=O)c1)C2=O.
What is the InChIKey of 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione?
The InChIKey is URTBSFVHTHOJSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N2O6/c43-35(20-14-25-8-3-1-4-9-25)27-16-18-31-33(22-27)39(47)41(37(31)45)29-12-7-13-30(24-29)42-38(46)32-19-17-28(23-34(32)40(42)48)36(44)21-15-26-10-5-2-6-11-26/h1-13,16-19,22-24H,14-15,20-21H2.
What are the key properties of 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione?
2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione has a molecular weight of 632.67 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1,3-dioxo-5-(3-phenylpropanoyl)isoindol-2-yl]phenyl]-5-(3-phenylpropanoyl)isoindole-1,3-dione is sourced from PubChem (CID 161175486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).