2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

C26H22F3NO5 — CID 161124852

IUPAC2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESO=C(NC(C(=O)O)c1cc(OC(=O)c2ccccc2)ccc1CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C26H22F3NO5/c27-26(28,29)15-7-12-17-13-14-20(35-25(34)19-10-5-2-6-11-19)16-21(17)22(24(32)33)30-23(31)18-8-3-1-4-9-18/h1-6,8-11,13-14,16,22H,7,12,15H2,(H,30,31)(H,32,33)
InChIKeyULKRBPJHWZCRHB-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.35
Rot. Bonds9

About 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (PubChem CID 161124852) has the molecular formula C26H22F3NO5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
PubChem CID161124852
Molecular FormulaC26H22F3NO5
Molecular Weight485.46 g/mol
Exact Mass485.15
IUPAC Name2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESO=C(NC(C(=O)O)c1cc(OC(=O)c2ccccc2)ccc1CCCC(F)(F)F)c1ccccc1
InChIInChI=1S/C26H22F3NO5/c27-26(28,29)15-7-12-17-13-14-20(35-25(34)19-10-5-2-6-11-19)16-21(17)22(24(32)33)30-23(31)18-8-3-1-4-9-18/h1-6,8-11,13-14,16,22H,7,12,15H2,(H,30,31)(H,32,33)
InChIKeyULKRBPJHWZCRHB-UHFFFAOYSA-N
XLogP5.35
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933878
2-benzamido-2-[2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933877
2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933876
2-benzamido-3-(6-benzoyloxynaphthalen-2-yl)propanoic acid
CID 141449215
[4-fluoro-3-(fluoromethyl)phenyl] benzoate
CID 165144125
[4-(2,2,2-trifluoroethoxy)phenyl] benzoate
CID 67206614
(3,4-dibenzamidophenyl) benzoate
CID 2749917
2-benzamido-2-(2-methylphenyl)acetic acid
CID 82092810
(4-benzamidophenyl) benzoate
CID 569583
[4-benzoyloxy-3-(3-hydroxy-1-phenylpropyl)phenyl] benzoate
CID 139729884
[4-(4-anilinoanilino)phenyl] benzoate
CID 19763264
2-benzamido-2-[4-(carboxymethyl)phenyl]acetic acid
CID 19741702

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The IUPAC name of 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (CID 161124852) is 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The canonical SMILES for 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is O=C(NC(C(=O)O)c1cc(OC(=O)c2ccccc2)ccc1CCCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The InChIKey is ULKRBPJHWZCRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO5/c27-26(28,29)15-7-12-17-13-14-20(35-25(34)19-10-5-2-6-11-19)16-21(17)22(24(32)33)30-23(31)18-8-3-1-4-9-18/h1-6,8-11,13-14,16,22H,7,12,15H2,(H,30,31)(H,32,33).
What are the key properties of 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid has a molecular weight of 485.46 g/mol, XLogP of 5.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is sourced from PubChem (CID 161124852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).