3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid

C26H18F3NO3 — CID 142779797

IUPAC3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc2oc(-c3cccc(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIInChI=1S/C26H18F3NO3/c1-2-7-17(15-23(31)32)18-12-13-22-21(14-18)30-25(33-22)20-11-6-10-19(24(20)26(27,28)29)16-8-4-3-5-9-16/h3-6,8-14,17H,15H2,1H3,(H,31,32)
InChIKeyJBPYUSODLXANFL-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.76
Rot. Bonds5

About 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid

3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid (PubChem CID 142779797) has the molecular formula C26H18F3NO3 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
PubChem CID142779797
Molecular FormulaC26H18F3NO3
Molecular Weight449.43 g/mol
Exact Mass449.12
IUPAC Name3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc2oc(-c3cccc(-c4ccccc4)c3C(F)(F)F)nc2c1
InChIInChI=1S/C26H18F3NO3/c1-2-7-17(15-23(31)32)18-12-13-22-21(14-18)30-25(33-22)20-11-6-10-19(24(20)26(27,28)29)16-8-4-3-5-9-16/h3-6,8-14,17H,15H2,1H3,(H,31,32)
InChIKeyJBPYUSODLXANFL-UHFFFAOYSA-N
XLogP6.76
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate
CID 59132779
methyl 3-(3-amino-4-hydroxyphenyl)hex-4-ynoate;methyl 3-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]hex-4-ynoate;methyl 3-(4-hydroxyphenyl)hex-4-ynoate;3-[2-[3-[4-(trifluoromethyl)phenyl]phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid
CID 159921722
2,2,2-trifluoro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 9185231
(3S)-3-(4-hydroxyphenyl)hex-4-ynoic acid
CID 59855121
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
5-(2,2-dimethylpropyl)-2-phenyl-1,3-benzoxazole
CID 129228304
2-[3-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]propylamino]acetic acid
CID 70694325
[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]methanol
CID 82357845
3-methyl-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]butanamide
CID 23766038
3-[4-[(4-phenylphenyl)methoxy]phenyl]hex-4-ynoic acid
CID 57391960
2-chloro-N-[2-methyl-3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 91683695
2-[2-(4-phenylphenyl)phenyl]-1,3-benzoxazole
CID 19044929

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
The IUPAC name of 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid (CID 142779797) is 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid.
What is the SMILES notation for 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
The canonical SMILES for 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc2oc(-c3cccc(-c4ccccc4)c3C(F)(F)F)nc2c1.
What is the InChIKey of 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
The InChIKey is JBPYUSODLXANFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3NO3/c1-2-7-17(15-23(31)32)18-12-13-22-21(14-18)30-25(33-22)20-11-6-10-19(24(20)26(27,28)29)16-8-4-3-5-9-16/h3-6,8-14,17H,15H2,1H3,(H,31,32).
What are the key properties of 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid?
3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid has a molecular weight of 449.43 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-phenyl-2-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]hex-4-ynoic acid is sourced from PubChem (CID 142779797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).