2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid

C23H16F3NO4 — CID 142810744

IUPAC2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(Oc2ccc(C(F)(F)F)cc2-c2nc3ccccc3o2)C(=O)O)c1
InChIInChI=1S/C23H16F3NO4/c1-13-5-4-6-14(11-13)20(22(28)29)30-18-10-9-15(23(24,25)26)12-16(18)21-27-17-7-2-3-8-19(17)31-21/h2-12,20H,1H3,(H,28,29)
InChIKeyCFLBMPLTJSECMU-UHFFFAOYSA-N
MW427.38 g/mol
LogP6.03
Rot. Bonds5

About 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid

2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid (PubChem CID 142810744) has the molecular formula C23H16F3NO4 and a molecular weight of 427.38 g/mol. Its IUPAC name is 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
PubChem CID142810744
Molecular FormulaC23H16F3NO4
Molecular Weight427.38 g/mol
Exact Mass427.10
IUPAC Name2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid
SMILESCc1cccc(C(Oc2ccc(C(F)(F)F)cc2-c2nc3ccccc3o2)C(=O)O)c1
InChIInChI=1S/C23H16F3NO4/c1-13-5-4-6-14(11-13)20(22(28)29)30-18-10-9-15(23(24,25)26)12-16(18)21-27-17-7-2-3-8-19(17)31-21/h2-12,20H,1H3,(H,28,29)
InChIKeyCFLBMPLTJSECMU-UHFFFAOYSA-N
XLogP6.03
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-phenylacetic acid;ethane
CID 142810900
2-[4-(1,3-benzoxazol-2-yl)phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540648
2-[2-(4-methyl-1,3-oxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-phenylacetic acid
CID 23540496
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-(4-bromophenyl)acetic acid
CID 23540518
(2-oxo-2-pyrrolidin-1-ylethyl) 2-[2-(1,3-benzoxazol-2-yl)-4-chlorophenoxy]-2-[3-(trifluoromethyl)phenyl]acetate
CID 23540738
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-methoxyphenoxy]-2-(3-chlorophenyl)acetate
CID 23540851
2-[4-[4-[2-(1,3-benzoxazol-2-yl)phenyl]phenyl]phenoxy]-2-phenylacetic acid
CID 68982927
2-[4-chloro-2-[4-(ethoxymethyl)-1,3-oxazol-2-yl]phenoxy]-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 23540680
N-[3-(5-methyl-1,3-benzoxazol-2-yl)-4-propan-2-yloxyphenyl]-2-(trifluoromethyl)benzamide
CID 69075322
CID 87618291
CID 87618291
ethane;2-[2-(trifluoromethoxy)phenyl]-1,3-benzoxazole
CID 142140650

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid?
The IUPAC name of 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid (CID 142810744) is 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid?
The canonical SMILES for 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid is Cc1cccc(C(Oc2ccc(C(F)(F)F)cc2-c2nc3ccccc3o2)C(=O)O)c1.
What is the InChIKey of 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid?
The InChIKey is CFLBMPLTJSECMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F3NO4/c1-13-5-4-6-14(11-13)20(22(28)29)30-18-10-9-15(23(24,25)26)12-16(18)21-27-17-7-2-3-8-19(17)31-21/h2-12,20H,1H3,(H,28,29).
What are the key properties of 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid?
2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid has a molecular weight of 427.38 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzoxazol-2-yl)-4-(trifluoromethyl)phenoxy]-2-(3-methylphenyl)acetic acid is sourced from PubChem (CID 142810744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).