2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

C19H18F3NO5 — CID 88687486

IUPAC2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CO/N=C1/CC2C1CC(C#CC(O)c1cccc(C(F)(F)F)c1)C2O
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-3-1-2-10(6-12)16(24)5-4-11-7-13-14(18(11)27)8-15(13)23-28-9-17(25)26/h1-3,6,11,13-14,16,18,24,27H,7-9H2,(H,25,26)/b23-15-
InChIKeyATSJVYUWGHTEFB-HAHDFKILSA-N
MW397.35 g/mol
LogP2.22
Rot. Bonds4

About 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid

2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (PubChem CID 88687486) has the molecular formula C19H18F3NO5 and a molecular weight of 397.35 g/mol. Its IUPAC name is 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
PubChem CID88687486
Molecular FormulaC19H18F3NO5
Molecular Weight397.35 g/mol
Exact Mass397.11
IUPAC Name2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid
SMILESO=C(O)CO/N=C1/CC2C1CC(C#CC(O)c1cccc(C(F)(F)F)c1)C2O
InChIInChI=1S/C19H18F3NO5/c20-19(21,22)12-3-1-2-10(6-12)16(24)5-4-11-7-13-14(18(11)27)8-15(13)23-28-9-17(25)26/h1-3,6,11,13-14,16,18,24,27H,7-9H2,(H,25,26)/b23-15-
InChIKeyATSJVYUWGHTEFB-HAHDFKILSA-N
XLogP2.22
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]hept-5-enyl]amino]oxyacetic acid
CID 54554298
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
azane;2-[phenyl-[3-(trifluoromethyl)phenyl]methoxy]acetic acid;propane;hydrate
CID 173385554
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
2-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 82085380
cyclobutyl-[3-(trifluoromethyl)phenyl]methanol
CID 64986539
[3-oxo-5-thiocyanato-2,4-bis[3-(trifluoromethyl)phenyl]pentyl] thiocyanate
CID 151282464
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
4-propan-2-ylcyclohexan-1-one;2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 123669891
3-amino-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 57455752
1-(4-hydroxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]butan-1-one
CID 111969635
3-[3-[3-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221372

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid (CID 88687486) is 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is O=C(O)CO/N=C1/CC2C1CC(C#CC(O)c1cccc(C(F)(F)F)c1)C2O.
What is the InChIKey of 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
The InChIKey is ATSJVYUWGHTEFB-HAHDFKILSA-N. The full InChI is InChI=1S/C19H18F3NO5/c20-19(21,22)12-3-1-2-10(6-12)16(24)5-4-11-7-13-14(18(11)27)8-15(13)23-28-9-17(25)26/h1-3,6,11,13-14,16,18,24,27H,7-9H2,(H,25,26)/b23-15-.
What are the key properties of 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid?
2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid has a molecular weight of 397.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[2-hydroxy-3-[3-hydroxy-3-[3-(trifluoromethyl)phenyl]prop-1-ynyl]-6-bicyclo[3.2.0]heptanylidene]amino]oxyacetic acid is sourced from PubChem (CID 88687486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).