ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate

C30H35NO5 — CID 156725141

About ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate (PubChem CID 156725141) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate.

Molecular Properties

• Compound Name: ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate
• PubChem CID: 156725141
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate
• SMILES: CC.CCOC(=O)Cc1cccc(C)c1OCc1coc2c(OC)cc(-c3cccc(CN)c3)cc12
• InChI: InChI=1S/C28H29NO5.C2H6/c1-4-32-26(30)14-21-10-5-7-18(2)27(21)33-16-23-17-34-28-24(23)12-22(13-25(28)31-3)20-9-6-8-19(11-20)15-29;1-2/h5-13,17H,4,14-16,29H2,1-3H3;1-2H3
• InChIKey: DQOUHLUHISHREU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 83.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate?

The IUPAC name of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate (CID 156725141) is ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate.

What is the SMILES notation for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate?

The canonical SMILES for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate is CC.CCOC(=O)Cc1cccc(C)c1OCc1coc2c(OC)cc(-c3cccc(CN)c3)cc12.

What is the InChIKey of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate?

The InChIKey is DQOUHLUHISHREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5.C2H6/c1-4-32-26(30)14-21-10-5-7-18(2)27(21)33-16-23-17-34-28-24(23)12-22(13-25(28)31-3)20-9-6-8-19(11-20)15-29;1-2/h5-13,17H,4,14-16,29H2,1-3H3;1-2H3.

What are the key properties of ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate?

ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate has a molecular weight of 489.61 g/mol, XLogP of 6.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethyl 2-[2-[[5-[3-(aminomethyl)phenyl]-7-methoxy-1-benzofuran-3-yl]methoxy]-3-methylphenyl]acetate is sourced from PubChem (CID 156725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).