[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate

C21H19NO5 — CID 22294512

IUPAC[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate
SMILESC=CC[C@H]([C@@H](O)COC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO5/c1-2-8-17(18(23)13-27-21(26)14-9-4-3-5-10-14)22-19(24)15-11-6-7-12-16(15)20(22)25/h2-7,9-12,17-18,23H,1,8,13H2/t17-,18+/m1/s1
InChIKeyDXPNWCBHUMVWBK-MSOLQXFVSA-N
MW365.39 g/mol
LogP2.45
Rot. Bonds7

About [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate

[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate (PubChem CID 22294512) has the molecular formula C21H19NO5 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate
PubChem CID22294512
Molecular FormulaC21H19NO5
Molecular Weight365.39 g/mol
Exact Mass365.13
IUPAC Name[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate
SMILESC=CC[C@H]([C@@H](O)COC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19NO5/c1-2-8-17(18(23)13-27-21(26)14-9-4-3-5-10-14)22-19(24)15-11-6-7-12-16(15)20(22)25/h2-7,9-12,17-18,23H,1,8,13H2/t17-,18+/m1/s1
InChIKeyDXPNWCBHUMVWBK-MSOLQXFVSA-N
XLogP2.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-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

[(2R)-2-hydroxypent-4-enyl] benzoate
CID 11106524
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
(2-hydroxy-3-oxopent-4-enyl) benzoate
CID 174976400
[2-(2-ethenylphenyl)-2-hydroxyethyl] benzoate
CID 155680336
[(2R)-2-(diphenylphosphorylmethyl)pent-4-enyl] benzoate
CID 25267228
[(2R)-2-(methoxymethoxy)pent-4-enyl] benzoate
CID 121004547
[(2S,3S)-3-hydroxyhex-5-en-2-yl] benzoate
CID 134930488
[(2R)-2-[(1S)-2-[(4-bromophenyl)methoxy]-1-hydroxyethyl]pent-4-enyl] benzoate
CID 18652116
[(4S)-4-(1,3-dioxoisoindol-2-yl)oxyhex-5-enyl] benzoate
CID 134961328
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
CID 11101593

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate?
The IUPAC name of [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate (CID 22294512) is [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate.
What is the SMILES notation for [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate?
The canonical SMILES for [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate is C=CC[C@H]([C@@H](O)COC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate?
The InChIKey is DXPNWCBHUMVWBK-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H19NO5/c1-2-8-17(18(23)13-27-21(26)14-9-4-3-5-10-14)22-19(24)15-11-6-7-12-16(15)20(22)25/h2-7,9-12,17-18,23H,1,8,13H2/t17-,18+/m1/s1.
What are the key properties of [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate?
[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate has a molecular weight of 365.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxyhex-5-enyl] benzoate is sourced from PubChem (CID 22294512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).