4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate

C33H43N3O7 — CID 165134994

About 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate

4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate (PubChem CID 165134994) has the molecular formula C33H43N3O7 and a molecular weight of 593.72 g/mol. Its IUPAC name is 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate
• PubChem CID: 165134994
• Molecular Formula: C33H43N3O7
• Molecular Weight: 593.72 g/mol
• Exact Mass: 593.31
• IUPAC Name: 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate
• SMILES: C=C1OC(C)=C(COC(=O)N2CCN(C(C)=O)CC2)O1.COc1cc(CCC(C)(C)N2Cc3ccccc3C2)ccc1O
• InChI: InChI=1S/C20H25NO2.C13H18N2O5/c1-20(2,21-13-16-6-4-5-7-17(16)14-21)11-10-15-8-9-18(22)19(12-15)23-3;1-9-12(20-11(3)19-9)8-18-13(17)15-6-4-14(5-7-15)10(2)16/h4-9,12,22H,10-11,13-14H2,1-3H3;3-8H2,1-2H3
• InChIKey: JXXZKHPZBBMUQO-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 101.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate?

The IUPAC name of 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate (CID 165134994) is 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate.

What is the SMILES notation for 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate?

The canonical SMILES for 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate is C=C1OC(C)=C(COC(=O)N2CCN(C(C)=O)CC2)O1.COc1cc(CCC(C)(C)N2Cc3ccccc3C2)ccc1O.

What is the InChIKey of 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate?

The InChIKey is JXXZKHPZBBMUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2.C13H18N2O5/c1-20(2,21-13-16-6-4-5-7-17(16)14-21)11-10-15-8-9-18(22)19(12-15)23-3;1-9-12(20-11(3)19-9)8-18-13(17)15-6-4-14(5-7-15)10(2)16/h4-9,12,22H,10-11,13-14H2,1-3H3;3-8H2,1-2H3.

What are the key properties of 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate?

4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate has a molecular weight of 593.72 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1,3-dihydroisoindol-2-yl)-3-methylbutyl]-2-methoxyphenol;(5-methyl-2-methylidene-1,3-dioxol-4-yl)methyl 4-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 165134994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).