3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

C30H31NO5 — CID 171649065

About 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid

3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (PubChem CID 171649065) has the molecular formula C30H31NO5 and a molecular weight of 485.58 g/mol. Its IUPAC name is 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• PubChem CID: 171649065
• Molecular Formula: C30H31NO5
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.22
• IUPAC Name: 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
• SMILES: Cc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)NC4C=CCCC4)cc3c1)CCO2
• InChI: InChI=1S/C30H31NO5/c1-19-13-28-22(11-12-35-28)16-26(19)27(17-30(33)34)21-8-7-20-9-10-25(15-23(20)14-21)36-18-29(32)31-24-5-3-2-4-6-24/h3,5,7-10,13-16,24,27H,2,4,6,11-12,17-18H2,1H3,(H,31,32)(H,33,34)
• InChIKey: PSYTUMLLBWPRGZ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

The IUPAC name of 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid (CID 171649065) is 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid.

What is the SMILES notation for 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

The canonical SMILES for 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is Cc1cc2c(cc1C(CC(=O)O)c1ccc3ccc(OCC(=O)NC4C=CCCC4)cc3c1)CCO2.

What is the InChIKey of 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

The InChIKey is PSYTUMLLBWPRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO5/c1-19-13-28-22(11-12-35-28)16-26(19)27(17-30(33)34)21-8-7-20-9-10-25(15-23(20)14-21)36-18-29(32)31-24-5-3-2-4-6-24/h3,5,7-10,13-16,24,27H,2,4,6,11-12,17-18H2,1H3,(H,31,32)(H,33,34).

What are the key properties of 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid?

3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid has a molecular weight of 485.58 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[2-(cyclohex-2-en-1-ylamino)-2-oxoethoxy]naphthalen-2-yl]-3-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 171649065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).