2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid

C38H37F3O4 — CID 18177872

About 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid

2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid (PubChem CID 18177872) has the molecular formula C38H37F3O4 and a molecular weight of 614.70 g/mol. Its IUPAC name is 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid.

Molecular Properties

• Compound Name: 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid
• PubChem CID: 18177872
• Molecular Formula: C38H37F3O4
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.26
• IUPAC Name: 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid
• SMILES: CC1(C)CCC(C)(C)c2cc(C(Cc3ccc(C(F)(F)F)cc3)C(=O)Oc3ccc(C(=O)O)c(Cc4ccccc4)c3)ccc21
• InChI: InChI=1S/C38H37F3O4/c1-36(2)18-19-37(3,4)33-23-26(12-17-32(33)36)31(21-25-10-13-28(14-11-25)38(39,40)41)35(44)45-29-15-16-30(34(42)43)27(22-29)20-24-8-6-5-7-9-24/h5-17,22-23,31H,18-21H2,1-4H3,(H,42,43)
• InChIKey: QXCHVAOHPJUQIZ-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid?

The IUPAC name of 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid (CID 18177872) is 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid.

What is the SMILES notation for 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid?

The canonical SMILES for 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid is CC1(C)CCC(C)(C)c2cc(C(Cc3ccc(C(F)(F)F)cc3)C(=O)Oc3ccc(C(=O)O)c(Cc4ccccc4)c3)ccc21.

What is the InChIKey of 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid?

The InChIKey is QXCHVAOHPJUQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3O4/c1-36(2)18-19-37(3,4)33-23-26(12-17-32(33)36)31(21-25-10-13-28(14-11-25)38(39,40)41)35(44)45-29-15-16-30(34(42)43)27(22-29)20-24-8-6-5-7-9-24/h5-17,22-23,31H,18-21H2,1-4H3,(H,42,43).

What are the key properties of 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid?

2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid has a molecular weight of 614.70 g/mol, XLogP of 9.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoyl]oxybenzoic acid is sourced from PubChem (CID 18177872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).