6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol

C22H23NO4 — CID 54492975

IUPAC6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
SMILESCOc1ccc(OCCCc2ccccc2)c2c1CCc1c(O)[nH]c(O)c1-2
InChIInChI=1S/C22H23NO4/c1-26-17-11-12-18(27-13-5-8-14-6-3-2-4-7-14)19-15(17)9-10-16-20(19)22(25)23-21(16)24/h2-4,6-7,11-12,23-25H,5,8-10,13H2,1H3
InChIKeyXXBRXWYSZLSAJJ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.21
Rot. Bonds6

About 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol

6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol (PubChem CID 54492975) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
PubChem CID54492975
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
SMILESCOc1ccc(OCCCc2ccccc2)c2c1CCc1c(O)[nH]c(O)c1-2
InChIInChI=1S/C22H23NO4/c1-26-17-11-12-18(27-13-5-8-14-6-3-2-4-7-14)19-15(17)9-10-16-20(19)22(25)23-21(16)24/h2-4,6-7,11-12,23-25H,5,8-10,13H2,1H3
InChIKeyXXBRXWYSZLSAJJ-UHFFFAOYSA-N
XLogP4.21
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
The IUPAC name of 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol (CID 54492975) is 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol.
What is the SMILES notation for 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
The canonical SMILES for 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol is COc1ccc(OCCCc2ccccc2)c2c1CCc1c(O)[nH]c(O)c1-2.
What is the InChIKey of 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
The InChIKey is XXBRXWYSZLSAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO4/c1-26-17-11-12-18(27-13-5-8-14-6-3-2-4-7-14)19-15(17)9-10-16-20(19)22(25)23-21(16)24/h2-4,6-7,11-12,23-25H,5,8-10,13H2,1H3.
What are the key properties of 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol has a molecular weight of 365.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol is sourced from PubChem (CID 54492975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).