(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate

C27H29ClF3NO5 — CID 90384320

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate (PubChem CID 90384320) has the molecular formula C27H29ClF3NO5 and a molecular weight of 539.98 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate
• PubChem CID: 90384320
• Molecular Formula: C27H29ClF3NO5
• Molecular Weight: 539.98 g/mol
• Exact Mass: 539.17
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate
• SMILES: CC(=O)Oc1c(Cl)cc(C(F)(F)F)cc1CNc1ccc(C(=O)OC2CC3CCC2(C)C3(C)C)c(O)c1
• InChI: InChI=1S/C27H29ClF3NO5/c1-14(33)36-23-15(9-17(10-20(23)28)27(29,30)31)13-32-18-5-6-19(21(34)12-18)24(35)37-22-11-16-7-8-26(22,4)25(16,2)3/h5-6,9-10,12,16,22,32,34H,7-8,11,13H2,1-4H3
• InChIKey: DPBYJBYAORMXBT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.98
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate (CID 90384320) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate is CC(=O)Oc1c(Cl)cc(C(F)(F)F)cc1CNc1ccc(C(=O)OC2CC3CCC2(C)C3(C)C)c(O)c1.

What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate?

The InChIKey is DPBYJBYAORMXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3NO5/c1-14(33)36-23-15(9-17(10-20(23)28)27(29,30)31)13-32-18-5-6-19(21(34)12-18)24(35)37-22-11-16-7-8-26(22,4)25(16,2)3/h5-6,9-10,12,16,22,32,34H,7-8,11,13H2,1-4H3.

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate has a molecular weight of 539.98 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[[2-acetyloxy-3-chloro-5-(trifluoromethyl)phenyl]methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 90384320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).