1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate

C50H48O8 — CID 58107256

About 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate

1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate (PubChem CID 58107256) has the molecular formula C50H48O8 and a molecular weight of 776.93 g/mol. Its IUPAC name is 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate
• PubChem CID: 58107256
• Molecular Formula: C50H48O8
• Molecular Weight: 776.93 g/mol
• Exact Mass: 776.33
• IUPAC Name: 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate
• SMILES: COc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(=O)c3cccc(C(=O)Oc4ccc5ccc(OC(=O)c6ccc(C(C)=O)cc6)cc5c4)c3)c(C)c2)cc1C
• InChI: InChI=1S/C50H48O8/c1-29(2)28-50(8,41-21-30(3)45(55-9)31(4)22-41)42-23-32(5)46(33(6)24-42)58-49(54)39-12-10-11-38(25-39)48(53)57-44-20-18-36-17-19-43(26-40(36)27-44)56-47(52)37-15-13-35(14-16-37)34(7)51/h10-27,29H,28H2,1-9H3
• InChIKey: NBDDKQORHSOASW-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.93
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate?

The IUPAC name of 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate (CID 58107256) is 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate.

What is the SMILES notation for 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate?

The canonical SMILES for 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate is COc1c(C)cc(C(C)(CC(C)C)c2cc(C)c(OC(=O)c3cccc(C(=O)Oc4ccc5ccc(OC(=O)c6ccc(C(C)=O)cc6)cc5c4)c3)c(C)c2)cc1C.

What is the InChIKey of 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate?

The InChIKey is NBDDKQORHSOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48O8/c1-29(2)28-50(8,41-21-30(3)45(55-9)31(4)22-41)42-23-32(5)46(33(6)24-42)58-49(54)39-12-10-11-38(25-39)48(53)57-44-20-18-36-17-19-43(26-40(36)27-44)56-47(52)37-15-13-35(14-16-37)34(7)51/h10-27,29H,28H2,1-9H3.

What are the key properties of 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate?

1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate has a molecular weight of 776.93 g/mol, XLogP of 11.29, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[7-(4-acetylbenzoyl)oxynaphthalen-2-yl] 3-O-[4-[2-(4-methoxy-3,5-dimethylphenyl)-4-methylpentan-2-yl]-2,6-dimethylphenyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 58107256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).