[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate

C21H19NO5 — CID 134961328

IUPAC[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate
SMILESC=C[C@H](CCCOC(=O)c1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO5/c1-2-16(11-8-14-26-21(25)15-9-4-3-5-10-15)27-22-19(23)17-12-6-7-13-18(17)20(22)24/h2-7,9-10,12-13,16H,1,8,11,14H2/t16-/m1/s1
InChIKeyJCCINEDDQYGHBR-MRXNPFEDSA-N
MW365.39 g/mol
LogP3.41
Rot. Bonds8

About [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate

[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate (PubChem CID 134961328) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate.

Molecular Properties

Compound Name[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate
PubChem CID134961328
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate
SMILESC=C[C@H](CCCOC(=O)c1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO5/c1-2-16(11-8-14-26-21(25)15-9-4-3-5-10-15)27-22-19(23)17-12-6-7-13-18(17)20(22)24/h2-7,9-10,12-13,16H,1,8,11,14H2/t16-/m1/s1
InChIKeyJCCINEDDQYGHBR-MRXNPFEDSA-N
XLogP3.41
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate 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

4,4-dichlorobutyl benzoate
CID 154188373
(2R)-2-amino-5-benzoyloxypentanoic acid
CID 96559711
4-bromopentyl benzoate
CID 11288720
2-methoxycarbonyloxybut-3-enyl benzoate
CID 102200830
4-prop-2-enoyloxyhexyl benzoate
CID 175019274
2-benzoyloxyethyl benzoate;ethene
CID 67969171
4-methoxypentyl benzoate
CID 177401647
2-(1-phenylbut-3-enoxy)isoindole-1,3-dione
CID 23251030
4-methylheptyl benzoate
CID 163114376
[(4S)-4-cyano-4-hydroxybutyl] benzoate
CID 101359500
(4-acetyl-3-ethenyl-5-oxohexyl) benzoate
CID 146161648
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate?
The IUPAC name of [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate (CID 134961328) is [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate.
What is the SMILES notation for [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate?
The canonical SMILES for [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate is C=C[C@H](CCCOC(=O)c1ccccc1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate?
The InChIKey is JCCINEDDQYGHBR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-16(11-8-14-26-21(25)15-9-4-3-5-10-15)27-22-19(23)17-12-6-7-13-18(17)20(22)24/h2-7,9-10,12-13,16H,1,8,11,14H2/t16-/m1/s1.
What are the key properties of [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate?
[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate has a molecular weight of 365.39 g/mol, XLogP of 3.41, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate is sourced from PubChem (CID 134961328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).