2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid

C27H19Cl2F3N2O5 — CID 11678675

IUPAC2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H19Cl2F3N2O5/c28-19-9-10-21(20(29)14-19)38-12-11-33-26(37)23-24(16-3-1-15(2-4-16)13-22(35)36)34-39-25(23)17-5-7-18(8-6-17)27(30,31)32/h1-10,14H,11-13H2,(H,33,37)(H,35,36)
InChIKeyMOXUIOBTFQIJSL-UHFFFAOYSA-N
MW579.36 g/mol
LogP6.77
Rot. Bonds9

About 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid

2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 11678675) has the molecular formula C27H19Cl2F3N2O5 and a molecular weight of 579.36 g/mol. Its IUPAC name is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID11678675
Molecular FormulaC27H19Cl2F3N2O5
Molecular Weight579.36 g/mol
Exact Mass578.06
IUPAC Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C27H19Cl2F3N2O5/c28-19-9-10-21(20(29)14-19)38-12-11-33-26(37)23-24(16-3-1-15(2-4-16)13-22(35)36)34-39-25(23)17-5-7-18(8-6-17)27(30,31)32/h1-10,14H,11-13H2,(H,33,37)(H,35,36)
InChIKeyMOXUIOBTFQIJSL-UHFFFAOYSA-N
XLogP6.77
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.36
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11706911
2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11656818
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid
CID 59520412
2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 87435898
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propan-2-yl-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263397
lithium;2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid;2-(2,4-dichlorophenoxy)ethanamine;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;ethyl 3-oxo-3-phenylpropanoate;methane;methyl 2-[3-chloro-4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]acetate;methyl 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetate;hydroxide
CID 172963828
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 55803102
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 113102946
N-[2-(3-chlorophenoxy)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55717207
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 113102845
5-chloro-2-methoxy-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803100
N-[2-[2-[4-(2,4-dichlorophenoxy)butanoyl]hydrazinyl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 35184424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (CID 11678675) is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is MOXUIOBTFQIJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N2O5/c28-19-9-10-21(20(29)14-19)38-12-11-33-26(37)23-24(16-3-1-15(2-4-16)13-22(35)36)34-39-25(23)17-5-7-18(8-6-17)27(30,31)32/h1-10,14H,11-13H2,(H,33,37)(H,35,36).
What are the key properties of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 579.36 g/mol, XLogP of 6.77, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 11678675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).