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

C26H20Cl2N2O6 — CID 59520412

IUPAC2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H20Cl2N2O6/c27-18-8-11-21(20(28)14-18)34-13-12-29-26(33)23-24(30-36-25(23)17-4-2-1-3-5-17)16-6-9-19(10-7-16)35-15-22(31)32/h1-11,14H,12-13,15H2,(H,29,33)(H,31,32)
InChIKeyGJOJKLHJYNNNKK-UHFFFAOYSA-N
MW527.36 g/mol
LogP5.59
Rot. Bonds10

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

2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid (PubChem CID 59520412) has the molecular formula C26H20Cl2N2O6 and a molecular weight of 527.36 g/mol. Its IUPAC name is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid
PubChem CID59520412
Molecular FormulaC26H20Cl2N2O6
Molecular Weight527.36 g/mol
Exact Mass526.07
IUPAC Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H20Cl2N2O6/c27-18-8-11-21(20(28)14-18)34-13-12-29-26(33)23-24(30-36-25(23)17-4-2-1-3-5-17)16-6-9-19(10-7-16)35-15-22(31)32/h1-11,14H,12-13,15H2,(H,29,33)(H,31,32)
InChIKeyGJOJKLHJYNNNKK-UHFFFAOYSA-N
XLogP5.59
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.36
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[4-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11678675
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-[3-(trifluoromethyl)phenyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 11706911
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propan-2-yl-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263397
2-[4-[1-[4-[(4-chlorophenyl)methoxy]phenyl]cyclopenta[d]oxazin-4-yl]phenoxy]acetic acid
CID 142669299
lithium;2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-2-methylphenoxy]acetic acid;N-[2-(2,4-dichlorophenoxy)ethyl]-3-oxo-3-phenylpropanamide;(diiodo-λ3-iodanyl)-[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane;hydroxylamine;4-hydroxy-3-methylbenzaldehyde;methane;methyl 2-[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]-2-methylphenoxy]acetate;methyl 2-(4-formyl-2-methylphenoxy)acetate;methyl 2-[4-[(E)-hydroxyiminomethyl]-2-methylphenoxy]acetate;hydroxide
CID 172982353
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
N-[3-(2,4-dichlorophenoxy)propylcarbamothioyl]benzamide
CID 134087190
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
2-(2,4-dichlorophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2986657

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid (CID 59520412) is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid is O=C(O)COc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid?
The InChIKey is GJOJKLHJYNNNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O6/c27-18-8-11-21(20(28)14-18)34-13-12-29-26(33)23-24(30-36-25(23)17-4-2-1-3-5-17)16-6-9-19(10-7-16)35-15-22(31)32/h1-11,14H,12-13,15H2,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid?
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenoxy]acetic acid has a molecular weight of 527.36 g/mol, XLogP of 5.59, 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]phenoxy]acetic acid is sourced from PubChem (CID 59520412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).