4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol

C20H23NO4 — CID 90932591

IUPAC4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
SMILESOc1c2c(c(O)n1CCCOCC=Cc1ccccc1)CC1OC1C2
InChIInChI=1S/C20H23NO4/c22-19-15-12-17-18(25-17)13-16(15)20(23)21(19)9-5-11-24-10-4-8-14-6-2-1-3-7-14/h1-4,6-8,17-18,22-23H,5,9-13H2
InChIKeyXICPGRXWDRNBAR-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.89
Rot. Bonds7

About 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol

4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol (PubChem CID 90932591) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol.

Molecular Properties

Compound Name4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
PubChem CID90932591
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol
SMILESOc1c2c(c(O)n1CCCOCC=Cc1ccccc1)CC1OC1C2
InChIInChI=1S/C20H23NO4/c22-19-15-12-17-18(25-17)13-16(15)20(23)21(19)9-5-11-24-10-4-8-14-6-2-1-3-7-14/h1-4,6-8,17-18,22-23H,5,9-13H2
InChIKeyXICPGRXWDRNBAR-UHFFFAOYSA-N
XLogP2.89
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
The IUPAC name of 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol (CID 90932591) is 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol.
What is the SMILES notation for 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
The canonical SMILES for 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol is Oc1c2c(c(O)n1CCCOCC=Cc1ccccc1)CC1OC1C2.
What is the InChIKey of 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
The InChIKey is XICPGRXWDRNBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c22-19-15-12-17-18(25-17)13-16(15)20(23)21(19)9-5-11-24-10-4-8-14-6-2-1-3-7-14/h1-4,6-8,17-18,22-23H,5,9-13H2.
What are the key properties of 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol?
4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol has a molecular weight of 341.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-phenylprop-2-enoxy)propyl]-1a,2,6,6a-tetrahydrooxireno[2,3-f]isoindole-3,5-diol is sourced from PubChem (CID 90932591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).