5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione

C16H16ClNO4 — CID 139691577

IUPAC5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione
SMILESC=C(C)C(=O)CC(C)C(O)N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H16ClNO4/c1-8(2)13(19)6-9(3)14(20)18-15(21)11-5-4-10(17)7-12(11)16(18)22/h4-5,7,9,14,20H,1,6H2,2-3H3
InChIKeyYIVHIXCNWKNPGW-UHFFFAOYSA-N
MW321.76 g/mol
LogP2.43
Rot. Bonds5

About 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione

5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione (PubChem CID 139691577) has the molecular formula C16H16ClNO4 and a molecular weight of 321.76 g/mol. Its IUPAC name is 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione
PubChem CID139691577
Molecular FormulaC16H16ClNO4
Molecular Weight321.76 g/mol
Exact Mass321.08
IUPAC Name5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione
SMILESC=C(C)C(=O)CC(C)C(O)N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C16H16ClNO4/c1-8(2)13(19)6-9(3)14(20)18-15(21)11-5-4-10(17)7-12(11)16(18)22/h4-5,7,9,14,20H,1,6H2,2-3H3
InChIKeyYIVHIXCNWKNPGW-UHFFFAOYSA-N
XLogP2.43
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(1-hydroxy-4-methyl-3-oxopent-4-enyl)isoindole-1,3-dione
CID 139691608
2-(1-hydroxy-5-methyl-4-oxohex-5-enyl)-5-methylisoindole-1,3-dione
CID 139691610
2-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(2-methylpropyl)acetamide
CID 113201438
5-chloro-2-(2-hydroxyethyl)isoindole-1,3-dione
CID 13321636
2-(5-chloro-2,3-dioxoindol-1-yl)-4-methylpentanoic acid
CID 67774720
N-(2,4-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 19176296
(2S)-N-(4-chloro-2-fluorophenyl)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 9255789
3-(5-chloro-1,3-dioxoisoindol-2-yl)-N-(4-propan-2-ylphenyl)propanamide
CID 113202338
N-tert-butyl-2-(5-chloro-1,3-dioxoisoindol-2-yl)acetamide
CID 113201500
(2R)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 6936156
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]propanamide
CID 112818214
(2R)-N-(2,5-dichlorophenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 8760285

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione?
The IUPAC name of 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione (CID 139691577) is 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione.
What is the SMILES notation for 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione?
The canonical SMILES for 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione is C=C(C)C(=O)CC(C)C(O)N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione?
The InChIKey is YIVHIXCNWKNPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4/c1-8(2)13(19)6-9(3)14(20)18-15(21)11-5-4-10(17)7-12(11)16(18)22/h4-5,7,9,14,20H,1,6H2,2-3H3.
What are the key properties of 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione?
5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione has a molecular weight of 321.76 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(1-hydroxy-2,5-dimethyl-4-oxohex-5-enyl)isoindole-1,3-dione is sourced from PubChem (CID 139691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).