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

C26H19Cl3N2O5 — CID 11497604

IUPAC2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C26H19Cl3N2O5/c27-17-7-9-21(20(29)14-17)35-11-10-30-26(34)23-24(31-36-25(23)16-4-2-1-3-5-16)18-8-6-15(12-19(18)28)13-22(32)33/h1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33)
InChIKeySUEZNXXKBMUSQM-UHFFFAOYSA-N
MW545.81 g/mol
LogP6.40
Rot. Bonds9

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

2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 11497604) has the molecular formula C26H19Cl3N2O5 and a molecular weight of 545.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID11497604
Molecular FormulaC26H19Cl3N2O5
Molecular Weight545.81 g/mol
Exact Mass544.04
IUPAC Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C26H19Cl3N2O5/c27-17-7-9-21(20(29)14-17)35-11-10-30-26(34)23-24(31-36-25(23)16-4-2-1-3-5-16)18-8-6-15(12-19(18)28)13-22(32)33/h1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33)
InChIKeySUEZNXXKBMUSQM-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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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid (CID 11497604) is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is SUEZNXXKBMUSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl3N2O5/c27-17-7-9-21(20(29)14-17)35-11-10-30-26(34)23-24(31-36-25(23)16-4-2-1-3-5-16)18-8-6-15(12-19(18)28)13-22(32)33/h1-9,12,14H,10-11,13H2,(H,30,34)(H,32,33).
What are the key properties of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-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-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 11497604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).