2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid

C33H29NO6 — CID 10347082

About 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid

2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid (PubChem CID 10347082) has the molecular formula C33H29NO6 and a molecular weight of 535.60 g/mol. Its IUPAC name is 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
• PubChem CID: 10347082
• Molecular Formula: C33H29NO6
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
• SMILES: O=C(O)C(CCCCCOc1ccc2cc(-c3nc(-c4ccccc4)c(-c4ccccc4)o3)ccc2c1)C(=O)O
• InChI: InChI=1S/C33H29NO6/c35-32(36)28(33(37)38)14-8-3-9-19-39-27-18-17-24-20-26(16-15-25(24)21-27)31-34-29(22-10-4-1-5-11-22)30(40-31)23-12-6-2-7-13-23/h1-2,4-7,10-13,15-18,20-21,28H,3,8-9,14,19H2,(H,35,36)(H,37,38)
• InChIKey: QCHHBZOJEMSBBD-UHFFFAOYSA-N
• XLogP: 7.55
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?

The IUPAC name of 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid (CID 10347082) is 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid.

What is the SMILES notation for 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?

The canonical SMILES for 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid is O=C(O)C(CCCCCOc1ccc2cc(-c3nc(-c4ccccc4)c(-c4ccccc4)o3)ccc2c1)C(=O)O.

What is the InChIKey of 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?

The InChIKey is QCHHBZOJEMSBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29NO6/c35-32(36)28(33(37)38)14-8-3-9-19-39-27-18-17-24-20-26(16-15-25(24)21-27)31-34-29(22-10-4-1-5-11-22)30(40-31)23-12-6-2-7-13-23/h1-2,4-7,10-13,15-18,20-21,28H,3,8-9,14,19H2,(H,35,36)(H,37,38).

What are the key properties of 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid?

2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid has a molecular weight of 535.60 g/mol, XLogP of 7.55, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid is sourced from PubChem (CID 10347082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).