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

C22H22FNO4 — CID 56987660

IUPAC9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
SMILESCOc1ccc(OCCCc2ccc(F)cc2)c2c1CCc1c(O)[nH]c(O)c1-2
InChIInChI=1S/C22H22FNO4/c1-27-17-10-11-18(28-12-2-3-13-4-6-14(23)7-5-13)19-15(17)8-9-16-20(19)22(26)24-21(16)25/h4-7,10-11,24-26H,2-3,8-9,12H2,1H3
InChIKeyMXBGDJIEZHCJHW-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.35
Rot. Bonds6

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

9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol (PubChem CID 56987660) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
PubChem CID56987660
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
SMILESCOc1ccc(OCCCc2ccc(F)cc2)c2c1CCc1c(O)[nH]c(O)c1-2
InChIInChI=1S/C22H22FNO4/c1-27-17-10-11-18(28-12-2-3-13-4-6-14(23)7-5-13)19-15(17)8-9-16-20(19)22(26)24-21(16)25/h4-7,10-11,24-26H,2-3,8-9,12H2,1H3
InChIKeyMXBGDJIEZHCJHW-UHFFFAOYSA-N
XLogP4.35
TPSA74.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

10-(4-fluorophenyl)-3,8-dihydro-2H-[1]benzofuro[7,6-f]isoindol-7-ol
CID 53921366
2-Ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57220806
[3-[3-(5-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273773
[3-[3-(8-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273808
[4-fluoro-7-(2-methylphenyl)-3-(3-naphthalen-1-yloxypropyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273838
[3-[3-(4-fluoronaphthalen-1-yl)oxypropyl]-7-(2-methylphenyl)-1H-indol-2-yl] hydrogen carbonate
CID 130273932
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
4-[(4-ethyl-7-hydroxy-3,4,8,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-4a-yl)oxy]-3,7-dimethoxy-2H-isoindol-1-ol
CID 53783172
7-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54106372
6,7-dimethoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 54126382

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
The IUPAC name of 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol (CID 56987660) is 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol.
What is the SMILES notation for 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
The canonical SMILES for 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol is COc1ccc(OCCCc2ccc(F)cc2)c2c1CCc1c(O)[nH]c(O)c1-2.
What is the InChIKey of 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
The InChIKey is MXBGDJIEZHCJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-27-17-10-11-18(28-12-2-3-13-4-6-14(23)7-5-13)19-15(17)8-9-16-20(19)22(26)24-21(16)25/h4-7,10-11,24-26H,2-3,8-9,12H2,1H3.
What are the key properties of 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol?
9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol has a molecular weight of 383.42 g/mol, XLogP of 4.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol is sourced from PubChem (CID 56987660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).