2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane

C29H43NO5 — CID 142018936

About 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane

2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane (PubChem CID 142018936) has the molecular formula C29H43NO5 and a molecular weight of 485.67 g/mol. Its IUPAC name is 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane.

Molecular Properties

• Compound Name: 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane
• PubChem CID: 142018936
• Molecular Formula: C29H43NO5
• Molecular Weight: 485.67 g/mol
• Exact Mass: 485.31
• IUPAC Name: 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane
• SMILES: CCC.CCC.COc1cccc(C2c3cc4c(cc3OC(C)(N3CCCC3)C2C)OCO4)c1O
• InChI: InChI=1S/C23H27NO5.2C3H8/c1-14-21(15-7-6-8-17(26-3)22(15)25)16-11-19-20(28-13-27-19)12-18(16)29-23(14,2)24-9-4-5-10-24;2*1-3-2/h6-8,11-12,14,21,25H,4-5,9-10,13H2,1-3H3;2*3H2,1-2H3
• InChIKey: CGEMJVJWDCZMQR-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 60.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.67
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane?

The IUPAC name of 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane (CID 142018936) is 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane.

What is the SMILES notation for 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane?

The canonical SMILES for 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane is CCC.CCC.COc1cccc(C2c3cc4c(cc3OC(C)(N3CCCC3)C2C)OCO4)c1O.

What is the InChIKey of 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane?

The InChIKey is CGEMJVJWDCZMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5.2C3H8/c1-14-21(15-7-6-8-17(26-3)22(15)25)16-11-19-20(28-13-27-19)12-18(16)29-23(14,2)24-9-4-5-10-24;2*1-3-2/h6-8,11-12,14,21,25H,4-5,9-10,13H2,1-3H3;2*3H2,1-2H3.

What are the key properties of 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane?

2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane has a molecular weight of 485.67 g/mol, XLogP of 6.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6,7-dimethyl-6-pyrrolidin-1-yl-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl)-6-methoxyphenol;propane is sourced from PubChem (CID 142018936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).