2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide

C29H17F6NO2 — CID 118065366

IUPAC2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide
SMILESNC(=O)c1cc(C#Cc2ccccc2)c(-c2ccccc2C(F)(F)F)c(-c2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C29H17F6NO2/c30-28(31,32)22-12-6-4-10-19(22)24-18(15-14-17-8-2-1-3-9-17)16-21(27(36)38)26(37)25(24)20-11-5-7-13-23(20)29(33,34)35/h1-13,16,37H,(H2,36,38)
InChIKeyCQDCOXRYKJSUJJ-UHFFFAOYSA-N
MW525.45 g/mol
LogP7.26
Rot. Bonds3

About 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide

2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide (PubChem CID 118065366) has the molecular formula C29H17F6NO2 and a molecular weight of 525.45 g/mol. Its IUPAC name is 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide
PubChem CID118065366
Molecular FormulaC29H17F6NO2
Molecular Weight525.45 g/mol
Exact Mass525.12
IUPAC Name2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide
SMILESNC(=O)c1cc(C#Cc2ccccc2)c(-c2ccccc2C(F)(F)F)c(-c2ccccc2C(F)(F)F)c1O
InChIInChI=1S/C29H17F6NO2/c30-28(31,32)22-12-6-4-10-19(22)24-18(15-14-17-8-2-1-3-9-17)16-21(27(36)38)26(37)25(24)20-11-5-7-13-23(20)29(33,34)35/h1-13,16,37H,(H2,36,38)
InChIKeyCQDCOXRYKJSUJJ-UHFFFAOYSA-N
XLogP7.26
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-(trifluoromethyl)benzamide;hydrochloride
CID 141021225
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
2-[2-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 69461429
2-[2-bromo-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)-6-(trifluoromethyl)phenyl]benzamide
CID 154036830
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
chloro hypochlorite;copper;2-(trifluoromethyl)benzamide
CID 159662780
5-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]benzene-1,2,3,4-tetracarboxylic acid
CID 175474580
4-(2-phenylethynyl)benzamide
CID 23130608
1-(trifluoromethyl)-2-[2-(trifluoromethyl)phenyl]benzene
CID 3013906
6-carbamoyl-2-(4-carboxyphenyl)-3-(2-phenylethynyl)benzoic acid
CID 142597314
[2-[2-(trifluoromethyl)phenyl]phenyl]carbamic acid
CID 69312353

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide (CID 118065366) is 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide is NC(=O)c1cc(C#Cc2ccccc2)c(-c2ccccc2C(F)(F)F)c(-c2ccccc2C(F)(F)F)c1O.
What is the InChIKey of 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CQDCOXRYKJSUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F6NO2/c30-28(31,32)22-12-6-4-10-19(22)24-18(15-14-17-8-2-1-3-9-17)16-21(27(36)38)26(37)25(24)20-11-5-7-13-23(20)29(33,34)35/h1-13,16,37H,(H2,36,38).
What are the key properties of 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide?
2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide has a molecular weight of 525.45 g/mol, XLogP of 7.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(2-phenylethynyl)-3,4-bis[2-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118065366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).