4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid

C23H16F3NO3 — CID 175255475

IUPAC4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(C=Cc2ccccc2)ccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)18-8-4-7-17(14-18)21(28)27-20-13-16(11-12-19(20)22(29)30)10-9-15-5-2-1-3-6-15/h1-14H,(H,27,28)(H,29,30)
InChIKeyAZXNFSFGWGJZNA-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.83
Rot. Bonds5

About 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid

4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid (PubChem CID 175255475) has the molecular formula C23H16F3NO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
PubChem CID175255475
Molecular FormulaC23H16F3NO3
Molecular Weight411.38 g/mol
Exact Mass411.11
IUPAC Name4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
SMILESO=C(Nc1cc(C=Cc2ccccc2)ccc1C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16F3NO3/c24-23(25,26)18-8-4-7-17(14-18)21(28)27-20-13-16(11-12-19(20)22(29)30)10-9-15-5-2-1-3-6-15/h1-14H,(H,27,28)(H,29,30)
InChIKeyAZXNFSFGWGJZNA-UHFFFAOYSA-N
XLogP5.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67344510
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 175252681
2-[(4-chlorobenzoyl)amino]-4-(2-phenylethenyl)benzoic acid
CID 174534912
2-benzamido-4-[(E)-2-(3,5-dichlorophenyl)ethenyl]benzoic acid
CID 69093707
N-(2-bromophenyl)-3-(trifluoromethyl)benzamide
CID 2561322
2-benzamido-4-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 67342854
N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 2678500
N-(2-fluoro-4-methylphenyl)-3-(trifluoromethyl)benzamide
CID 26522930
N-(2,3-dimethylphenyl)-3-(trifluoromethyl)benzamide
CID 850563
N-(4-benzamido-2,5-diethoxyphenyl)-3-(trifluoromethyl)benzamide
CID 2128081
3-[3-(2-hydroxyanilino)-3-oxoprop-1-enyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 155125735
2-benzamido-4-[2-(1H-2,1,3-benzothiadiazol-3-yl)ethenyl]benzoic acid
CID 68913921

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
The IUPAC name of 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid (CID 175255475) is 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid is O=C(Nc1cc(C=Cc2ccccc2)ccc1C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
The InChIKey is AZXNFSFGWGJZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO3/c24-23(25,26)18-8-4-7-17(14-18)21(28)27-20-13-16(11-12-19(20)22(29)30)10-9-15-5-2-1-3-6-15/h1-14H,(H,27,28)(H,29,30).
What are the key properties of 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid?
4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid has a molecular weight of 411.38 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethenyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 175255475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).