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

C26H19Cl3N2O5 — CID 25263400

IUPAC2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2noc(-c3ccccc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H19Cl3N2O5/c27-17-8-9-21(20(29)14-17)35-11-10-30-26(34)23-24(16-5-3-4-15(12-16)13-22(32)33)31-36-25(23)18-6-1-2-7-19(18)28/h1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33)
InChIKeyJYAAMGHQVBAUOL-UHFFFAOYSA-N
MW545.81 g/mol
LogP6.40
Rot. Bonds9

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

2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 25263400) has the molecular formula C26H19Cl3N2O5 and a molecular weight of 545.81 g/mol. Its IUPAC name is 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID25263400
Molecular FormulaC26H19Cl3N2O5
Molecular Weight545.81 g/mol
Exact Mass544.04
IUPAC Name2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(-c2noc(-c3ccccc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C26H19Cl3N2O5/c27-17-8-9-21(20(29)14-17)35-11-10-30-26(34)23-24(16-5-3-4-15(12-16)13-22(32)33)31-36-25(23)18-6-1-2-7-19(18)28/h1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33)
InChIKeyJYAAMGHQVBAUOL-UHFFFAOYSA-N
XLogP6.40
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid with MolForge

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Related Compounds

(3-{4-[2-(2,4-Dichloro-Phenoxy)-Ethylcarbamoyl]-5-Phenyl-Isoxazol-3-Yl}-Phenyl)-Acetic Acid
CID 9549255
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]-N-propylbenzamide
CID 24776359
(3-Chloro-4-{4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-5-phenyl-isoxazol-3-yl}-phenyl)-acetic acid
CID 11497604
2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-(furan-2-yl)isoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 16043249
2-[4-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263392
(4-{4-[2-(2,4-Dichloro-phenoxy)-ethyl-carbamoyl]-5-phenyl-isoxazol-3-yl}-2-methyl-phenoxy)-acetic acid
CID 25263394
3-[3-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid
CID 25263395
2-[3-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-(furan-2-yl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263398
2-[3-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263399
2-(3-Chloro-4-(4-(4-(2,4-dichlorophenoxy)butanoyl)-5-phenylisoxazol-3-yl)phenyl)acetic acid
CID 44414901
2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-isopropylisoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 44414917
2-(3-Chloro-4-(5-cyclopropyl-4-((2-(2,4-dichlorophenoxy)ethyl)carbamoyl)isoxazol-3-yl)phenyl)acetic acid
CID 44414927

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid (CID 25263400) is 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid is O=C(O)Cc1cccc(-c2noc(-c3ccccc3Cl)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is JYAAMGHQVBAUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O5/c27-17-8-9-21(20(29)14-17)35-11-10-30-26(34)23-24(16-5-3-4-15(12-16)13-22(32)33)31-36-25(23)18-6-1-2-7-19(18)28/h1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 545.81 g/mol, XLogP of 6.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(2-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 25263400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).