2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol

C24H26FNO4 — CID 57220806

IUPAC2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)-c1c(OCCCc3ccc(F)cc3)ccc(OC)c1CC2
InChIInChI=1S/C24H26FNO4/c1-3-26-23(27)18-11-10-17-19(29-2)12-13-20(21(17)22(18)24(26)28)30-14-4-5-15-6-8-16(25)9-7-15/h6-9,12-13,27-28H,3-5,10-11,14H2,1-2H3
InChIKeyBJOIRUBXEBGJOI-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.84
Rot. Bonds7

About 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol

2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 57220806) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID57220806
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)-c1c(OCCCc3ccc(F)cc3)ccc(OC)c1CC2
InChIInChI=1S/C24H26FNO4/c1-3-26-23(27)18-11-10-17-19(29-2)12-13-20(21(17)22(18)24(26)28)30-14-4-5-15-6-8-16(25)9-7-15/h6-9,12-13,27-28H,3-5,10-11,14H2,1-2H3
InChIKeyBJOIRUBXEBGJOI-UHFFFAOYSA-N
XLogP4.84
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol with MolForge

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Related Compounds

2-[4-[4-(4-Fluorophenoxy)piperidin-1-yl]butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54260256
9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 56987660
2-(Cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methoxy]-7-methylisoindol-1-ol
CID 90824076
1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol
CID 91583060
6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 53645308
6,9-Dimethoxy-2-propyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53645935
6-Methoxy-2-methyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 53774594
6,7-Dimethoxy-2,9-dimethyl-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 54034872
4,5-Dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol
CID 54166129
2-(2-hydroxyethyl)-4-methyl-4H-chromeno[3,4-c]pyrrole-1,3-diol
CID 54339278
2-[2-(4-Hydroxyphenyl)ethyl]-5-pentoxyisoindol-1-ol
CID 54340483
6-methoxy-9-(3-phenylpropoxy)-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54492975

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 57220806) is 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol is CCn1c(O)c2c(c1O)-c1c(OCCCc3ccc(F)cc3)ccc(OC)c1CC2.
What is the InChIKey of 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is BJOIRUBXEBGJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-3-26-23(27)18-11-10-17-19(29-2)12-13-20(21(17)22(18)24(26)28)30-14-4-5-15-6-8-16(25)9-7-15/h6-9,12-13,27-28H,3-5,10-11,14H2,1-2H3.
What are the key properties of 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 411.47 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 57220806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).