[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate

C17H21NO6 — CID 54222576

IUPAC[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(Cn1c(O)c2c(c1O)CCCC2)OC(=O)C=C
InChIInChI=1S/C17H21NO6/c1-3-14(19)23-10-11(24-15(20)4-2)9-18-16(21)12-7-5-6-8-13(12)17(18)22/h3-4,11,21-22H,1-2,5-10H2
InChIKeyQDQFYGQNMSPCFD-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.61
Rot. Bonds7

About [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate

[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 54222576) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID54222576
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(Cn1c(O)c2c(c1O)CCCC2)OC(=O)C=C
InChIInChI=1S/C17H21NO6/c1-3-14(19)23-10-11(24-15(20)4-2)9-18-16(21)12-7-5-6-8-13(12)17(18)22/h3-4,11,21-22H,1-2,5-10H2
InChIKeyQDQFYGQNMSPCFD-UHFFFAOYSA-N
XLogP1.61
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate with MolForge

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Related Compounds

2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl prop-2-enoate
CID 53662259
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] hexanoate
CID 53789761
2-(Oxiran-2-ylmethyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53854536
[1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-3-(4-methylpiperazin-1-yl)propan-2-yl] 2-methylpropanoate
CID 53892664
[3-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate
CID 53939977
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804
[3-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-hydroxypropyl] prop-2-enoate
CID 54120412
2-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
CID 54153329
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)acetic acid
CID 54223909
2-[2-(Oxiran-2-yl)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54240555
2-[2-(2-Hydroxyethoxy)ethyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54250504
2-[(1S,5S)-5-hydroxycyclopent-2-en-1-yl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54253502

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate (CID 54222576) is [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(Cn1c(O)c2c(c1O)CCCC2)OC(=O)C=C.
What is the InChIKey of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is QDQFYGQNMSPCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO6/c1-3-14(19)23-10-11(24-15(20)4-2)9-18-16(21)12-7-5-6-8-13(12)17(18)22/h3-4,11,21-22H,1-2,5-10H2.
What are the key properties of [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate?
[3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 335.36 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)-2-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 54222576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).