2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid

C22H15ClF3NO5 — CID 70985116

IUPAC2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c(Cl)c1
InChIInChI=1S/C22H15ClF3NO5/c23-18-11-13(12-20(28)29)1-10-19(18)31-16-8-4-15(5-9-16)27-21(30)14-2-6-17(7-3-14)32-22(24,25)26/h1-11H,12H2,(H,27,30)(H,28,29)
InChIKeyOKGLSTNUEJAVBG-UHFFFAOYSA-N
MW465.81 g/mol
LogP5.91
Rot. Bonds7

About 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid

2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid (PubChem CID 70985116) has the molecular formula C22H15ClF3NO5 and a molecular weight of 465.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
PubChem CID70985116
Molecular FormulaC22H15ClF3NO5
Molecular Weight465.81 g/mol
Exact Mass465.06
IUPAC Name2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c(Cl)c1
InChIInChI=1S/C22H15ClF3NO5/c23-18-11-13(12-20(28)29)1-10-19(18)31-16-8-4-15(5-9-16)27-21(30)14-2-6-17(7-3-14)32-22(24,25)26/h1-11H,12H2,(H,27,30)(H,28,29)
InChIKeyOKGLSTNUEJAVBG-UHFFFAOYSA-N
XLogP5.91
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.81
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-chloro-4-[4-[(5-fluoro-1-benzofuran-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 70984965
N-(3,4-dichlorophenyl)-4-(trifluoromethoxy)benzamide
CID 18267923
2-[4-[4-[(3,4-dichlorobenzoyl)amino]phenoxy]-3-[(pyridine-4-carbonylamino)methyl]phenyl]acetic acid
CID 24822361
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
4-(phenoxymethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 7957132
2-[3-chloro-4-[4-[(6-chloro-1H-benzimidazole-2-carbonyl)amino]phenoxy]phenyl]acetic acid
CID 143840471
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
2-[4-(4-benzamidophenoxy)-3-[(fluorosulfonylamino)methyl]phenyl]acetic acid
CID 59403224
ethyl 2-[3-chloro-4-[4-[(4-chloro-3-methoxybenzoyl)amino]phenoxy]phenyl]acetate
CID 70984916
4-methoxy-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2678249
4-sulfanyl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 107020507
3-(3-chloro-4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 55512022

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid (CID 70985116) is 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid is O=C(O)Cc1ccc(Oc2ccc(NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid?
The InChIKey is OKGLSTNUEJAVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3NO5/c23-18-11-13(12-20(28)29)1-10-19(18)31-16-8-4-15(5-9-16)27-21(30)14-2-6-17(7-3-14)32-22(24,25)26/h1-11H,12H2,(H,27,30)(H,28,29).
What are the key properties of 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid?
2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid has a molecular weight of 465.81 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid is sourced from PubChem (CID 70985116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).