5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

C25H22ClNO5 — CID 147267948

IUPAC5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESCc1ccc(CC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1Cl
InChIInChI=1S/C25H22ClNO5/c1-14-2-3-16(12-21(14)26)10-17(28)6-4-15-5-8-19-20(11-15)25(32)27(24(19)31)22-9-7-18(29)13-23(22)30/h2-3,5,8,11-12,22H,4,6-7,9-10,13H2,1H3
InChIKeyCPVXZIXVEYMIGK-UHFFFAOYSA-N
MW451.91 g/mol
LogP3.68
Rot. Bonds6

About 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione

5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (PubChem CID 147267948) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
PubChem CID147267948
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione
SMILESCc1ccc(CC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1Cl
InChIInChI=1S/C25H22ClNO5/c1-14-2-3-16(12-21(14)26)10-17(28)6-4-15-5-8-19-20(11-15)25(32)27(24(19)31)22-9-7-18(29)13-23(22)30/h2-3,5,8,11-12,22H,4,6-7,9-10,13H2,1H3
InChIKeyCPVXZIXVEYMIGK-UHFFFAOYSA-N
XLogP3.68
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione with MolForge

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Related Compounds

4-[3-[5-(3-chloro-4-methylphenyl)-3-oxopentyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]cyclohexane-1,3-dione
CID 157060395
2-(2,4-dioxocyclohexyl)-5-[3-(4-ethoxyphenyl)-3-oxopropyl]isoindole-1,3-dione
CID 157494391
4-[3-oxo-6-(3-oxo-4-phenylbutyl)-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 58079373
4-[6-[4-(3,4-dimethoxyphenyl)-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1,3-dione
CID 157163925
2-(2,4-dioxocyclohexyl)-5-hydroxyisoindole-1,3-dione
CID 161197448
acetonitrile;5-(bromomethyl)-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione;2-(2,4-dioxocyclohexyl)-5-methylisoindole-1,3-dione
CID 163513241
2-(6-methylidene-2-oxopiperidin-3-yl)-5-(3-oxo-4-phenylbutyl)isoindole-1,3-dione
CID 157230699
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-N-methylanilino]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165026091
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
CID 165065193
1-(3-chloro-4-methylphenyl)pentan-2-one
CID 159318556
3-[6-[4-[4-methyl-3-(morpholin-4-ylmethyl)phenyl]-3-oxobutyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 159828659
3-[6-[11-(3-chloro-4-methylphenyl)-10-oxoundecyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 164985781

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione (CID 147267948) is 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is Cc1ccc(CC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)CC2=O)C3=O)cc1Cl.
What is the InChIKey of 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
The InChIKey is CPVXZIXVEYMIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-14-2-3-16(12-21(14)26)10-17(28)6-4-15-5-8-19-20(11-15)25(32)27(24(19)31)22-9-7-18(29)13-23(22)30/h2-3,5,8,11-12,22H,4,6-7,9-10,13H2,1H3.
What are the key properties of 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione?
5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione has a molecular weight of 451.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]-2-(2,4-dioxocyclohexyl)isoindole-1,3-dione is sourced from PubChem (CID 147267948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).