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

C27H22Cl2N2O6 — CID 25263396

IUPAC2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1noc(-c2ccccc2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H22Cl2N2O6/c1-35-21-9-7-16(14-23(32)33)13-19(21)25-24(26(37-31-25)17-5-3-2-4-6-17)27(34)30-11-12-36-22-10-8-18(28)15-20(22)29/h2-10,13,15H,11-12,14H2,1H3,(H,30,34)(H,32,33)
InChIKeyWURVUFQXWVINHM-UHFFFAOYSA-N
MW541.39 g/mol
LogP5.76
Rot. Bonds10

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

2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid (PubChem CID 25263396) has the molecular formula C27H22Cl2N2O6 and a molecular weight of 541.39 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid
PubChem CID25263396
Molecular FormulaC27H22Cl2N2O6
Molecular Weight541.39 g/mol
Exact Mass540.09
IUPAC Name2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid
SMILESCOc1ccc(CC(=O)O)cc1-c1noc(-c2ccccc2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C27H22Cl2N2O6/c1-35-21-9-7-16(14-23(32)33)13-19(21)25-24(26(37-31-25)17-5-3-2-4-6-17)27(34)30-11-12-36-22-10-8-18(28)15-20(22)29/h2-10,13,15H,11-12,14H2,1H3,(H,30,34)(H,32,33)
InChIKeyWURVUFQXWVINHM-UHFFFAOYSA-N
XLogP5.76
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 ≤ 55.76
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid (CID 25263396) is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1noc(-c2ccccc2)c1C(=O)NCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid?
The InChIKey is WURVUFQXWVINHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O6/c1-35-21-9-7-16(14-23(32)33)13-19(21)25-24(26(37-31-25)17-5-3-2-4-6-17)27(34)30-11-12-36-22-10-8-18(28)15-20(22)29/h2-10,13,15H,11-12,14H2,1H3,(H,30,34)(H,32,33).
What are the key properties of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid?
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid has a molecular weight of 541.39 g/mol, XLogP of 5.76, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 25263396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).