2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane

C29H32N2O6 — CID 153350603

About 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane

2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane (PubChem CID 153350603) has the molecular formula C29H32N2O6 and a molecular weight of 504.58 g/mol. Its IUPAC name is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane
• PubChem CID: 153350603
• Molecular Formula: C29H32N2O6
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.23
• IUPAC Name: 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane
• SMILES: CC.COCc1cc2cc(COc3cc(C(N)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1
• InChI: InChI=1S/C27H26N2O6.C2H6/c1-33-15-22-10-21-8-17(9-23(26(21)35-22)18-4-2-3-16(7-18)13-28)14-34-24-11-20(27(29)32)6-5-19(24)12-25(30)31;1-2/h2-11H,12-15,28H2,1H3,(H2,29,32)(H,30,31);1-2H3
• InChIKey: YSDSEGGRHDKNJA-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 138.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane?

The IUPAC name of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane (CID 153350603) is 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane.

What is the SMILES notation for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane?

The canonical SMILES for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane is CC.COCc1cc2cc(COc3cc(C(N)=O)ccc3CC(=O)O)cc(-c3cccc(CN)c3)c2o1.

What is the InChIKey of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane?

The InChIKey is YSDSEGGRHDKNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O6.C2H6/c1-33-15-22-10-21-8-17(9-23(26(21)35-22)18-4-2-3-16(7-18)13-28)14-34-24-11-20(27(29)32)6-5-19(24)12-25(30)31;1-2/h2-11H,12-15,28H2,1H3,(H2,29,32)(H,30,31);1-2H3.

What are the key properties of 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane?

2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane has a molecular weight of 504.58 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-4-carbamoylphenyl]acetic acid;ethane is sourced from PubChem (CID 153350603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).