(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate

C26H29BrClNO5 — CID 90384290

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate (PubChem CID 90384290) has the molecular formula C26H29BrClNO5 and a molecular weight of 550.88 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate.

Molecular Properties

• Compound Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate
• PubChem CID: 90384290
• Molecular Formula: C26H29BrClNO5
• Molecular Weight: 550.88 g/mol
• Exact Mass: 549.09
• IUPAC Name: (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate
• SMILES: CC(=O)N(Cc1cc(Br)cc(Cl)c1O)c1ccc(C(=O)OC2CC3CCC2(C)C3(C)C)c(O)c1
• InChI: InChI=1S/C26H29BrClNO5/c1-14(30)29(13-15-9-17(27)11-20(28)23(15)32)18-5-6-19(21(31)12-18)24(33)34-22-10-16-7-8-26(22,4)25(16,2)3/h5-6,9,11-12,16,22,31-32H,7-8,10,13H2,1-4H3
• InChIKey: JFLQDHGEEGHNGL-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.88
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate?

The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate (CID 90384290) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate.

What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate?

The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate is CC(=O)N(Cc1cc(Br)cc(Cl)c1O)c1ccc(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-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate?

The InChIKey is JFLQDHGEEGHNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrClNO5/c1-14(30)29(13-15-9-17(27)11-20(28)23(15)32)18-5-6-19(21(31)12-18)24(33)34-22-10-16-7-8-26(22,4)25(16,2)3/h5-6,9,11-12,16,22,31-32H,7-8,10,13H2,1-4H3.

What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate?

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate has a molecular weight of 550.88 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 4-[acetyl-[(5-bromo-3-chloro-2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 90384290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).