2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid

C34H34N2O9 — CID 10211112

About 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid

2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid (PubChem CID 10211112) has the molecular formula C34H34N2O9 and a molecular weight of 614.65 g/mol. Its IUPAC name is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid
• PubChem CID: 10211112
• Molecular Formula: C34H34N2O9
• Molecular Weight: 614.65 g/mol
• Exact Mass: 614.23
• IUPAC Name: 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid
• SMILES: COC(=O)c1c(O)cccc1OCCCCNCCCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12
• InChI: InChI=1S/C34H34N2O9/c1-44-34(43)30-28(37)15-8-16-29(30)45-21-7-6-19-35-20-9-10-22-17-18-27(24-12-3-2-11-23(22)24)36(31(38)33(41)42)26-14-5-4-13-25(26)32(39)40/h2-5,8,11-18,35,37H,6-7,9-10,19-21H2,1H3,(H,39,40)(H,41,42)
• InChIKey: AIRUQVBYGDPZCA-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 162.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.65
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?

The IUPAC name of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid (CID 10211112) is 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid.

What is the SMILES notation for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?

The canonical SMILES for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid is COC(=O)c1c(O)cccc1OCCCCNCCCc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)c2ccccc12.

What is the InChIKey of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?

The InChIKey is AIRUQVBYGDPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O9/c1-44-34(43)30-28(37)15-8-16-29(30)45-21-7-6-19-35-20-9-10-22-17-18-27(24-12-3-2-11-23(22)24)36(31(38)33(41)42)26-14-5-4-13-25(26)32(39)40/h2-5,8,11-18,35,37H,6-7,9-10,19-21H2,1H3,(H,39,40)(H,41,42).

What are the key properties of 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid?

2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid has a molecular weight of 614.65 g/mol, XLogP of 5.16, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-(3-hydroxy-2-methoxycarbonylphenoxy)butylamino]propyl]naphthalen-1-yl]-oxaloamino]benzoic acid is sourced from PubChem (CID 10211112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).