2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate

C18H19NO4 — CID 54113372

IUPAC2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C18H19NO4/c1-11(2)18(22)23-10-9-19-16(20)14-8-7-12-5-3-4-6-13(12)15(14)17(19)21/h3-6,20-21H,1,7-10H2,2H3
InChIKeyNIQMRNKZHGCQFG-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.78
Rot. Bonds4

About 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate

2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate (PubChem CID 54113372) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
PubChem CID54113372
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCn1c(O)c2c(c1O)-c1ccccc1CC2
InChIInChI=1S/C18H19NO4/c1-11(2)18(22)23-10-9-19-16(20)14-8-7-12-5-3-4-6-13(12)15(14)17(19)21/h3-6,20-21H,1,7-10H2,2H3
InChIKeyNIQMRNKZHGCQFG-UHFFFAOYSA-N
XLogP2.78
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-Hydroxy-2,2-dimethylpropyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 54001328
2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethyl prop-2-enoate
CID 54060804
2-[2-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)ethoxy]ethyl prop-2-enoate
CID 54153329
2-(2-Hydroxyethyl)-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 54199171
2-(3,5-Dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-trien-4-yl)-3-phenylpropanoic acid
CID 54559332
1-(2-Ethoxyethyl)-3,4-diphenylpyrrole-2,5-diol
CID 90753025
1-(1,3-Dihydroxy-4,5,6,7-tetrahydroisoindol-2-yl)propan-2-yl 2-methylprop-2-enoate
CID 90935864
2-Pentyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 90987177
11-Butyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6,9,12-pentaene-10,12-diol
CID 91054382
2-[1,3-Dihydroxy-6,8-dioxo-7-(2-prop-2-enoyloxyethyl)-4,10-dihydroisoindolo[5,6-f]isoindol-2-yl]ethyl prop-2-enoate
CID 91126267
2-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)ethyl 2-methylprop-2-enoate
CID 91180006
2-Benzyl-4,9-dihydrobenzo[f]isoindole-1,3-diol
CID 91241008

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate (CID 54113372) is 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCn1c(O)c2c(c1O)-c1ccccc1CC2.
What is the InChIKey of 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is NIQMRNKZHGCQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-11(2)18(22)23-10-9-19-16(20)14-8-7-12-5-3-4-6-13(12)15(14)17(19)21/h3-6,20-21H,1,7-10H2,2H3.
What are the key properties of 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate?
2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 313.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroxy-4,5-dihydrobenzo[e]isoindol-2-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54113372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).