3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid

C27H38F3NO6 — CID 163432105

IUPAC3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
SMILESO=C(O)CC(O)C(=O)OC(=O)c1ccc(NCCCCCCC=CCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H38F3NO6/c28-27(29,30)18-12-10-8-6-4-2-1-3-5-7-9-11-13-19-31-22-16-14-21(15-17-22)25(35)37-26(36)23(32)20-24(33)34/h1,3,14-17,23,31-32H,2,4-13,18-20H2,(H,33,34)
InChIKeyARJOATNJFZTNIY-UHFFFAOYSA-N
MW529.60 g/mol
LogP6.42
Rot. Bonds19

About 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid

3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid (PubChem CID 163432105) has the molecular formula C27H38F3NO6 and a molecular weight of 529.60 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
PubChem CID163432105
Molecular FormulaC27H38F3NO6
Molecular Weight529.60 g/mol
Exact Mass529.27
IUPAC Name3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid
SMILESO=C(O)CC(O)C(=O)OC(=O)c1ccc(NCCCCCCC=CCCCCCCCC(F)(F)F)cc1
InChIInChI=1S/C27H38F3NO6/c28-27(29,30)18-12-10-8-6-4-2-1-3-5-7-9-11-13-19-31-22-16-14-21(15-17-22)25(35)37-26(36)23(32)20-24(33)34/h1,3,14-17,23,31-32H,2,4-13,18-20H2,(H,33,34)
InChIKeyARJOATNJFZTNIY-UHFFFAOYSA-N
XLogP6.42
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[4-(16-bromohexadecylamino)benzoyl]oxy-3-hydroxy-4-oxobutanoic acid
CID 86737437
acetyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 88789824
4-(9,9,9-trifluorononylamino)benzoic acid
CID 20549402
4-(13,13,13-trifluorotridecylamino)benzoic acid
CID 20549414
2,3-dihydroxypropyl 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 20549410
1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
CID 54024606
4-oxo-4-[4-(16,16,16-trifluorohexadecylamino)phenyl]butanoic acid
CID 20549352
4-(16,16,16-trifluorohexadecylamino)benzoyl chloride;hydrochloride
CID 20549317
(3-ethoxy-3-oxopropyl) 4-(16,16,16-trifluorohexadecylamino)benzoate
CID 70600311
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
2,3-dihydroxypropyl 4-(7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentadecafluorotridec-5-enylamino)benzoate
CID 57031908
1-O-ethyl 3-O-[4-[(10,10,10-trifluoro-9-oxodecyl)amino]benzoyl] 2-tert-butylpropanedioate
CID 54510324

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid?
The IUPAC name of 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid (CID 163432105) is 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid?
The canonical SMILES for 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid is O=C(O)CC(O)C(=O)OC(=O)c1ccc(NCCCCCCC=CCCCCCCCC(F)(F)F)cc1.
What is the InChIKey of 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid?
The InChIKey is ARJOATNJFZTNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3NO6/c28-27(29,30)18-12-10-8-6-4-2-1-3-5-7-9-11-13-19-31-22-16-14-21(15-17-22)25(35)37-26(36)23(32)20-24(33)34/h1,3,14-17,23,31-32H,2,4-13,18-20H2,(H,33,34).
What are the key properties of 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid?
3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid has a molecular weight of 529.60 g/mol, XLogP of 6.42, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-[4-(16,16,16-trifluorohexadec-7-enylamino)benzoyl]oxybutanoic acid is sourced from PubChem (CID 163432105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).