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

C24H27NO4 — CID 57282268

IUPAC2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)-c1c(OCCCc3ccccc3)ccc(OC)c1CC2
InChIInChI=1S/C24H27NO4/c1-3-25-23(26)18-12-11-17-19(28-2)13-14-20(21(17)22(18)24(25)27)29-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-14,26-27H,3,7,10-12,15H2,1-2H3
InChIKeyVNNVCKSMUNWKJA-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.70
Rot. Bonds7

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

2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol (PubChem CID 57282268) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol.

Molecular Properties

Compound Name2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol
PubChem CID57282268
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol
SMILESCCn1c(O)c2c(c1O)-c1c(OCCCc3ccccc3)ccc(OC)c1CC2
InChIInChI=1S/C24H27NO4/c1-3-25-23(26)18-12-11-17-19(28-2)13-14-20(21(17)22(18)24(25)27)29-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-14,26-27H,3,7,10-12,15H2,1-2H3
InChIKeyVNNVCKSMUNWKJA-UHFFFAOYSA-N
XLogP4.70
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
[2-(Hydroxymethyl)-3-(2-methoxyphenyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597685
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
2-[2-(4-Hydroxyphenyl)ethyl]-5-methoxy-4-pentoxyisoindol-1-ol
CID 54122979
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
4,5-Dipentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
CID 54205379
5-Methoxy-2-[2-(4-methylphenyl)ethyl]-4-pentoxyisoindol-1-ol
CID 54212561

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The IUPAC name of 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol (CID 57282268) is 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol.
What is the SMILES notation for 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The canonical SMILES for 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol is CCn1c(O)c2c(c1O)-c1c(OCCCc3ccccc3)ccc(OC)c1CC2.
What is the InChIKey of 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
The InChIKey is VNNVCKSMUNWKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-3-25-23(26)18-12-11-17-19(28-2)13-14-20(21(17)22(18)24(25)27)29-15-7-10-16-8-5-4-6-9-16/h4-6,8-9,13-14,26-27H,3,7,10-12,15H2,1-2H3.
What are the key properties of 2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol?
2-ethyl-6-methoxy-9-(3-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol has a molecular weight of 393.48 g/mol, XLogP of 4.70, 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-phenylpropoxy)-4,5-dihydrobenzo[e]isoindole-1,3-diol is sourced from PubChem (CID 57282268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).