3-[[5-[2-[3-[(3-acetylbenzoyl)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

C33H26F6N2O7 — CID 20822515

IUPAC3-[[5-[2-[3-[(3-acetylbenzoyl)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
SMILESCC(=O)c1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)C4C5C=CC(C5)C4C(=O)O)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
InChIInChI=1S/C33H26F6N2O7/c1-15(42)16-3-2-4-19(11-16)28(45)40-22-13-20(7-9-24(22)43)31(32(34,35)36,33(37,38)39)21-8-10-25(44)23(14-21)41-29(46)26-17-5-6-18(12-17)27(26)30(47)48/h2-11,13-14,17-18,26-27,43-44H,12H2,1H3,(H,40,45)(H,41,46)(H,47,48)
InChIKeyJIUBHAQUTLBYHK-UHFFFAOYSA-N
MW676.57 g/mol
LogP6.42
Rot. Bonds8

About 3-[[5-[2-[3-[(3-acetylbenzoyl)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-acetylbenzoyl)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 20822515) has the molecular formula C33H26F6N2O7 and a molecular weight of 676.57 g/mol. Its IUPAC name is 3-[[5-[2-[3-[(3-acetylbenzoyl)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 Name3-[[5-[2-[3-[(3-acetylbenzoyl)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 CID20822515
Molecular FormulaC33H26F6N2O7
Molecular Weight676.57 g/mol
Exact Mass676.16
IUPAC Name3-[[5-[2-[3-[(3-acetylbenzoyl)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
SMILESCC(=O)c1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)C4C5C=CC(C5)C4C(=O)O)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1
InChIInChI=1S/C33H26F6N2O7/c1-15(42)16-3-2-4-19(11-16)28(45)40-22-13-20(7-9-24(22)43)31(32(34,35)36,33(37,38)39)21-8-10-25(44)23(14-21)41-29(46)26-17-5-6-18(12-17)27(26)30(47)48/h2-11,13-14,17-18,26-27,43-44H,12H2,1H3,(H,40,45)(H,41,46)(H,47,48)
InChIKeyJIUBHAQUTLBYHK-UHFFFAOYSA-N
XLogP6.42
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.57
LogP ≤ 56.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(3-(3-aminobenzoylamino)-4-hydroxyphenyl)hexafluoropropane
CID 13008422
4-(5-Tert-butyl-2-hydroxyanilino)-2-(4-fluorophenyl)-4-oxobutanoic acid
CID 42938103
N,N'-[(Perfluoropropane-2,2-diyl)bis(6-hydroxy-3,1-phenylene)]bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxamide)
CID 13008421
N,N'-((Perfluoropropane-2,2-diyl)bis(6-hydroxy-3,1-phenylene))bis(4-aminobenzamide)
CID 13008425
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-[4-methyl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 18739359
N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-[[3-(methylamino)benzoyl]amino]phenyl]propan-2-yl]-2-hydroxyphenyl]-3-(methylamino)benzamide
CID 20625686
4-acetyl-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzamide
CID 20681988
N-[5-[2-(3-benzamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]benzamide
CID 20720512
3-[[5-[1,1,1,3,3,3-Hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 20822514
4-[[5-[1,1,1,3,3,3-Hexafluoro-2-[4-hydroxy-3-[(4-hydroxy-3-methylbenzoyl)amino]phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]-2-methylbenzoic acid
CID 20823511
2-[[5-[1,1,1,3,3,3-Hexafluoro-2-[3-[[3-[[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoyl]amino]-4-hydroxyphenyl]propan-2-yl]-2-hydroxyphenyl]carbamoyl]benzoic acid
CID 21045057
3-N-[5-[2-(3-acetamido-4-hydroxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-1-N-[5-[1,1,1,3,3,3-hexafluoro-2-[4-hydroxy-3-(methylamino)phenyl]propan-2-yl]-2-hydroxyphenyl]benzene-1,3-dicarboxamide
CID 21045073

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[3-[(3-acetylbenzoyl)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-acetylbenzoyl)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 20822515) is 3-[[5-[2-[3-[(3-acetylbenzoyl)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-acetylbenzoyl)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-acetylbenzoyl)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 CC(=O)c1cccc(C(=O)Nc2cc(C(c3ccc(O)c(NC(=O)C4C5C=CC(C5)C4C(=O)O)c3)(C(F)(F)F)C(F)(F)F)ccc2O)c1.
What is the InChIKey of 3-[[5-[2-[3-[(3-acetylbenzoyl)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 JIUBHAQUTLBYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F6N2O7/c1-15(42)16-3-2-4-19(11-16)28(45)40-22-13-20(7-9-24(22)43)31(32(34,35)36,33(37,38)39)21-8-10-25(44)23(14-21)41-29(46)26-17-5-6-18(12-17)27(26)30(47)48/h2-11,13-14,17-18,26-27,43-44H,12H2,1H3,(H,40,45)(H,41,46)(H,47,48).
What are the key properties of 3-[[5-[2-[3-[(3-acetylbenzoyl)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-acetylbenzoyl)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 676.57 g/mol, XLogP of 6.42, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-[3-[(3-acetylbenzoyl)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 20822515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).