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

C25H29NO4 — CID 57053310

IUPAC2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)-c1c(OCCCc3ccc(C)cc3)ccc(OC)c1CC2
InChIInChI=1S/C25H29NO4/c1-4-26-24(27)19-12-11-18-20(29-3)13-14-21(22(18)23(19)25(26)28)30-15-5-6-17-9-7-16(2)8-10-17/h7-10,13-14,27-28H,4-6,11-12,15H2,1-3H3
InChIKeyLBLFSLRAJIQIGI-UHFFFAOYSA-N
MW407.51 g/mol
LogP5.01
Rot. Bonds7

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

2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 57053310) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID57053310
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Name2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)-c1c(OCCCc3ccc(C)cc3)ccc(OC)c1CC2
InChIInChI=1S/C25H29NO4/c1-4-26-24(27)19-12-11-18-20(29-3)13-14-21(22(18)23(19)25(26)28)30-15-5-6-17-9-7-16(2)8-10-17/h7-10,13-14,27-28H,4-6,11-12,15H2,1-3H3
InChIKeyLBLFSLRAJIQIGI-UHFFFAOYSA-N
XLogP5.01
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydro-2H-benzo[e]isoindole-1,3-diol
CID 56987660
2-Ethyl-9-[3-(4-fluorophenyl)propoxy]-6-methoxy-4,5-dihydrobenzo[e]isoindole-1,3-diol
CID 57220806
1-[4-[[4,6-dipropyl-1,1-bis(trifluoromethyl)-3H-2-benzofuran-5-yl]oxy]butyl]pyrrole-2,5-diol
CID 91583060
4,6,7-trimethyl-3-pyridin-3-ylspiro[3H-1-benzofuran-2,1'-cyclohexane]-5-ol
CID 14770414
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
5-Methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
CID 54137106
4,5-Dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindole-1,3-diol
CID 54166129
5-Methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol
CID 54212561
2-[2-(4-Hydroxyphenyl)ethyl]-6-pentoxyisoindol-1-ol
CID 54247910

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 57053310) is 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol is CCn1c(O)c2c(c1O)-c1c(OCCCc3ccc(C)cc3)ccc(OC)c1CC2.
What is the InChIKey of 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is LBLFSLRAJIQIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4/c1-4-26-24(27)19-12-11-18-20(29-3)13-14-21(22(18)23(19)25(26)28)30-15-5-6-17-9-7-16(2)8-10-17/h7-10,13-14,27-28H,4-6,11-12,15H2,1-3H3.
What are the key properties of 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 407.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-methoxy-9-[3-(4-methylphenyl)propoxy]-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 57053310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).