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

C27H22Cl2N2O6 — CID 25263394

IUPAC2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid
SMILESCc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIInChI=1S/C27H22Cl2N2O6/c1-16-13-18(7-9-21(16)36-15-23(32)33)25-24(26(37-31-25)17-5-3-2-4-6-17)27(34)30-11-12-35-22-10-8-19(28)14-20(22)29/h2-10,13-14H,11-12,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyZMAOAJYZTZDQLX-UHFFFAOYSA-N
MW541.39 g/mol
LogP5.90
Rot. Bonds10

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

2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid (PubChem CID 25263394) has the molecular formula C27H22Cl2N2O6 and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid
PubChem CID25263394
Molecular FormulaC27H22Cl2N2O6
Molecular Weight541.39 g/mol
Exact Mass540.09
IUPAC Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid
SMILESCc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O
InChIInChI=1S/C27H22Cl2N2O6/c1-16-13-18(7-9-21(16)36-15-23(32)33)25-24(26(37-31-25)17-5-3-2-4-6-17)27(34)30-11-12-35-22-10-8-19(28)14-20(22)29/h2-10,13-14H,11-12,15H2,1H3,(H,30,34)(H,32,33)
InChIKeyZMAOAJYZTZDQLX-UHFFFAOYSA-N
XLogP5.90
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.39
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]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-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
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-[5-(2-Chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263400
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
2-(4-(4-((2-(2,4-Bis(trifluoromethyl)phenoxy)ethyl)carbamoyl)-5-methylisoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 44414962
2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-methylisoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 44414967

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid (CID 25263394) is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid is Cc1cc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid?
The InChIKey is ZMAOAJYZTZDQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O6/c1-16-13-18(7-9-21(16)36-15-23(32)33)25-24(26(37-31-25)17-5-3-2-4-6-17)27(34)30-11-12-35-22-10-8-19(28)14-20(22)29/h2-10,13-14H,11-12,15H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid?
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid has a molecular weight of 541.39 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 25263394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).