3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C33H28F6N2O8 — CID 59197395

About 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 59197395) has the molecular formula C33H28F6N2O8 and a molecular weight of 694.58 g/mol. Its IUPAC name is 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• PubChem CID: 59197395
• Molecular Formula: C33H28F6N2O8
• Molecular Weight: 694.58 g/mol
• Exact Mass: 694.17
• IUPAC Name: 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• SMILES: O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(C(c2ccc(O)c(NC(=O)C3C4C=CC(C4)C3C(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1O
• InChI: InChI=1S/C33H28F6N2O8/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-3-15(9-13)25(23)29(46)47)18-6-8-22(43)20(12-18)41-28(45)24-14-2-4-16(10-14)26(24)30(48)49/h1-8,11-16,23-26,42-43H,9-10H2,(H,40,44)(H,41,45)(H,46,47)(H,48,49)
• InChIKey: HVPJRVCAFJVVGX-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 173.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.58
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The IUPAC name of 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 59197395) is 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

What is the SMILES notation for 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The canonical SMILES for 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(C(c2ccc(O)c(NC(=O)C3C4C=CC(C4)C3C(=O)O)c2)(C(F)(F)F)C(F)(F)F)ccc1O.

What is the InChIKey of 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

The InChIKey is HVPJRVCAFJVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6N2O8/c34-32(35,36)31(33(37,38)39,17-5-7-21(42)19(11-17)40-27(44)23-13-1-3-15(9-13)25(23)29(46)47)18-6-8-22(43)20(12-18)41-28(45)24-14-2-4-16(10-14)26(24)30(48)49/h1-8,11-16,23-26,42-43H,9-10H2,(H,40,44)(H,41,45)(H,46,47)(H,48,49).

What are the key properties of 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?

3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 694.58 g/mol, XLogP of 5.43, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[3-[(3-carboxybicyclo[2.2.1]hept-5-ene-2-carbonyl)amino]-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 59197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).