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

C26H19Cl3N2O5 — CID 11656818

IUPAC2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3cccc(Cl)c3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H19Cl3N2O5/c27-18-3-1-2-17(13-18)25-23(24(31-36-25)16-6-4-15(5-7-16)12-22(32)33)26(34)30-10-11-35-21-9-8-19(28)14-20(21)29/h1-9,13-14H,10-12H2,(H,30,34)(H,32,33)
InChIKeyPXQJZFGGTDKPNT-UHFFFAOYSA-N
MW545.81 g/mol
LogP6.40
Rot. Bonds9

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

2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 11656818) has the molecular formula C26H19Cl3N2O5 and a molecular weight of 545.81 g/mol. Its IUPAC name is 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID11656818
Molecular FormulaC26H19Cl3N2O5
Molecular Weight545.81 g/mol
Exact Mass544.04
IUPAC Name2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3cccc(Cl)c3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H19Cl3N2O5/c27-18-3-1-2-17(13-18)25-23(24(31-36-25)16-6-4-15(5-7-16)12-22(32)33)26(34)30-10-11-35-21-9-8-19(28)14-20(21)29/h1-9,13-14H,10-12H2,(H,30,34)(H,32,33)
InChIKeyPXQJZFGGTDKPNT-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'}

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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-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11678675
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid
CID 59520412
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
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
N-[2-(2-chloro-4-fluorophenoxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 113102946
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-[(2,4-dichlorophenoxy)methyl]phenyl]acetic acid
CID 155146115
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
N-[2-(4-chlorophenyl)ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 2078310
N-[2-(2,4-dichlorophenoxy)ethyl]-3-hydroxy-4-methylpent-2-enamide
CID 71423229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid (CID 11656818) is 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2noc(-c3cccc(Cl)c3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is PXQJZFGGTDKPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O5/c27-18-3-1-2-17(13-18)25-23(24(31-36-25)16-6-4-15(5-7-16)12-22(32)33)26(34)30-10-11-35-21-9-8-19(28)14-20(21)29/h1-9,13-14H,10-12H2,(H,30,34)(H,32,33).
What are the key properties of 2-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[4-[5-(3-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-[4-[5-(3-chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 11656818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).