(4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate

C34H27NO6 — CID 123734759

About (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate

(4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate (PubChem CID 123734759) has the molecular formula C34H27NO6 and a molecular weight of 545.59 g/mol. Its IUPAC name is (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate
• PubChem CID: 123734759
• Molecular Formula: C34H27NO6
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.18
• IUPAC Name: (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate
• SMILES: Cc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(-n5c(O)c6c(c5O)C5CCC6C5)cc4)ccc3c2)cc1
• InChI: InChI=1S/C34H27NO6/c1-19-2-13-27(14-3-19)40-34(39)25-7-4-22-18-28(15-10-21(22)16-25)41-33(38)20-8-11-26(12-9-20)35-31(36)29-23-5-6-24(17-23)30(29)32(35)37/h2-4,7-16,18,23-24,36-37H,5-6,17H2,1H3
• InChIKey: WDHPTKHVLMRCGT-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 97.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate?

The IUPAC name of (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate (CID 123734759) is (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate.

What is the SMILES notation for (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate?

The canonical SMILES for (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate is Cc1ccc(OC(=O)c2ccc3cc(OC(=O)c4ccc(-n5c(O)c6c(c5O)C5CCC6C5)cc4)ccc3c2)cc1.

What is the InChIKey of (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate?

The InChIKey is WDHPTKHVLMRCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27NO6/c1-19-2-13-27(14-3-19)40-34(39)25-7-4-22-18-28(15-10-21(22)16-25)41-33(38)20-8-11-26(12-9-20)35-31(36)29-23-5-6-24(17-23)30(29)32(35)37/h2-4,7-16,18,23-24,36-37H,5-6,17H2,1H3.

What are the key properties of (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate?

(4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate has a molecular weight of 545.59 g/mol, XLogP of 7.15, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylphenyl) 6-[4-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)benzoyl]oxynaphthalene-2-carboxylate is sourced from PubChem (CID 123734759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).