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

C27H19Cl2F3N2O5 — CID 87435907

IUPAC2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2cccc(CC(=O)O)c2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19Cl2F3N2O5/c1-2-34(39-21-11-10-19(28)14-20(21)29)26(37)23-24(17-5-3-4-15(12-17)13-22(35)36)33-38-25(23)16-6-8-18(9-7-16)27(30,31)32/h3-12,14H,2,13H2,1H3,(H,35,36)
InChIKeyZXRBPWNHMAMCDK-UHFFFAOYSA-N
MW579.36 g/mol
LogP7.42
Rot. Bonds8

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

2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 87435907) has the molecular formula C27H19Cl2F3N2O5 and a molecular weight of 579.36 g/mol. Its IUPAC name is 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID87435907
Molecular FormulaC27H19Cl2F3N2O5
Molecular Weight579.36 g/mol
Exact Mass578.06
IUPAC Name2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2cccc(CC(=O)O)c2)noc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H19Cl2F3N2O5/c1-2-34(39-21-11-10-19(28)14-20(21)29)26(37)23-24(17-5-3-4-15(12-17)13-22(35)36)33-38-25(23)16-6-8-18(9-7-16)27(30,31)32/h3-12,14H,2,13H2,1H3,(H,35,36)
InChIKeyZXRBPWNHMAMCDK-UHFFFAOYSA-N
XLogP7.42
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.36
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid (CID 87435907) is 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is CCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2cccc(CC(=O)O)c2)noc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is ZXRBPWNHMAMCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2F3N2O5/c1-2-34(39-21-11-10-19(28)14-20(21)29)26(37)23-24(17-5-3-4-15(12-17)13-22(35)36)33-38-25(23)16-6-8-18(9-7-16)27(30,31)32/h3-12,14H,2,13H2,1H3,(H,35,36).
What are the key properties of 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-[4-[(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 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 87435907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).