2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol

C20H25NO4 — CID 54462046

IUPAC2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol
SMILESCCOc1cc(C(CC)n2c(O)c3c(c2O)CCC=C3)ccc1OC
InChIInChI=1S/C20H25NO4/c1-4-16(13-10-11-17(24-3)18(12-13)25-5-2)21-19(22)14-8-6-7-9-15(14)20(21)23/h6,8,10-12,16,22-23H,4-5,7,9H2,1-3H3
InChIKeyXCGZLVLMZAVAQB-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.27
Rot. Bonds6

About 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol

2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol (PubChem CID 54462046) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol
PubChem CID54462046
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol
SMILESCCOc1cc(C(CC)n2c(O)c3c(c2O)CCC=C3)ccc1OC
InChIInChI=1S/C20H25NO4/c1-4-16(13-10-11-17(24-3)18(12-13)25-5-2)21-19(22)14-8-6-7-9-15(14)20(21)23/h6,8,10-12,16,22-23H,4-5,7,9H2,1-3H3
InChIKeyXCGZLVLMZAVAQB-UHFFFAOYSA-N
XLogP4.27
TPSA63.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

PF-07038124
CID 148293990
[3-(3,4-Dimethoxyphenyl)-2-(hydroxymethyl)-5,10-dihydropyrrolo[1,2-b]isoquinolin-1-yl]methanol
CID 42597687
4-[4-(3,4-Dihydroxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137635266
4-[4-(3,4-Dihydroxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrrol-3-yl]benzene-1,2-diol
CID 137648200
US11559538, Example 2
CID 146969189
US11559538, Example 84
CID 147985693
Pde4-IN-8
CID 148293991
US11559538, Example 34
CID 148293992
US11559538, Example 189
CID 148870593
US11559538, Example 3
CID 146969188
US11559538, Example 33
CID 149665735
US11559538, Example 104
CID 149906801

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol (CID 54462046) is 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol is CCOc1cc(C(CC)n2c(O)c3c(c2O)CCC=C3)ccc1OC.
What is the InChIKey of 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol?
The InChIKey is XCGZLVLMZAVAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-16(13-10-11-17(24-3)18(12-13)25-5-2)21-19(22)14-8-6-7-9-15(14)20(21)23/h6,8,10-12,16,22-23H,4-5,7,9H2,1-3H3.
What are the key properties of 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol?
2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol has a molecular weight of 343.42 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxy-4-methoxyphenyl)propyl]-4,5-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54462046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).