3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine

C64H76N2O11 — CID 171649101

About 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine

3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine (PubChem CID 171649101) has the molecular formula C64H76N2O11 and a molecular weight of 1049.31 g/mol. Its IUPAC name is 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine.

Molecular Properties

• Compound Name: 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine
• PubChem CID: 171649101
• Molecular Formula: C64H76N2O11
• Molecular Weight: 1049.31 g/mol
• Exact Mass: 1048.54
• IUPAC Name: 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine
• SMILES: CC.CNC1CCCCCC1.Cc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)NC4CCCCCC4)cc3c1)OCCO2.O=CCOc1ccc2ccc(C(CC(=O)O)c3ccc4occc4c3)cc2c1
• InChI: InChI=1S/C31H35NO6.C23H18O5.C8H17N.C2H6/c1-20-14-28-29(37-13-12-36-28)17-26(20)27(18-31(34)35)22-9-8-21-10-11-25(16-23(21)15-22)38-19-30(33)32-24-6-4-2-3-5-7-24;24-8-10-27-20-5-3-15-1-2-16(12-19(15)13-20)21(14-23(25)26)17-4-6-22-18(11-17)7-9-28-22;1-9-8-6-4-2-3-5-7-8;1-2/h8-11,14-17,24,27H,2-7,12-13,18-19H2,1H3,(H,32,33)(H,34,35);1-9,11-13,21H,10,14H2,(H,25,26);8-9H,2-7H2,1H3;1-2H3
• InChIKey: BSIOECLUSTWYCF-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 182.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.31
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine?

The IUPAC name of 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine (CID 171649101) is 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine.

What is the SMILES notation for 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine?

The canonical SMILES for 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine is CC.CNC1CCCCCC1.Cc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)NC4CCCCCC4)cc3c1)OCCO2.O=CCOc1ccc2ccc(C(CC(=O)O)c3ccc4occc4c3)cc2c1.

What is the InChIKey of 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine?

The InChIKey is BSIOECLUSTWYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO6.C23H18O5.C8H17N.C2H6/c1-20-14-28-29(37-13-12-36-28)17-26(20)27(18-31(34)35)22-9-8-21-10-11-25(16-23(21)15-22)38-19-30(33)32-24-6-4-2-3-5-7-24;24-8-10-27-20-5-3-15-1-2-16(12-19(15)13-20)21(14-23(25)26)17-4-6-22-18(11-17)7-9-28-22;1-9-8-6-4-2-3-5-7-8;1-2/h8-11,14-17,24,27H,2-7,12-13,18-19H2,1H3,(H,32,33)(H,34,35);1-9,11-13,21H,10,14H2,(H,25,26);8-9H,2-7H2,1H3;1-2H3.

What are the key properties of 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine?

3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine has a molecular weight of 1049.31 g/mol, XLogP of 13.47, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-5-yl)-3-[7-(2-oxoethoxy)naphthalen-2-yl]propanoic acid;3-[7-[2-(cycloheptylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid;ethane;N-methylcycloheptanamine is sourced from PubChem (CID 171649101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).