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

C26H18Cl3FN2O5 — CID 11512461

IUPAC2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccc(F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C26H18Cl3FN2O5/c27-16-4-8-21(20(29)13-16)36-10-9-31-26(35)23-24(18-7-1-14(11-19(18)28)12-22(33)34)32-37-25(23)15-2-5-17(30)6-3-15/h1-8,11,13H,9-10,12H2,(H,31,35)(H,33,34)
InChIKeyXJMBJPHDKOWSEK-UHFFFAOYSA-N
MW563.80 g/mol
LogP6.54
Rot. Bonds9

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

2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 11512461) has the molecular formula C26H18Cl3FN2O5 and a molecular weight of 563.80 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID11512461
Molecular FormulaC26H18Cl3FN2O5
Molecular Weight563.80 g/mol
Exact Mass562.03
IUPAC Name2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2noc(-c3ccc(F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1
InChIInChI=1S/C26H18Cl3FN2O5/c27-16-4-8-21(20(29)13-16)36-10-9-31-26(35)23-24(18-7-1-14(11-19(18)28)12-22(33)34)32-37-25(23)15-2-5-17(30)6-3-15/h1-8,11,13H,9-10,12H2,(H,31,35)(H,33,34)
InChIKeyXJMBJPHDKOWSEK-UHFFFAOYSA-N
XLogP6.54
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 56.54
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-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (CID 11512461) is 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2noc(-c3ccc(F)cc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is XJMBJPHDKOWSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3FN2O5/c27-16-4-8-21(20(29)13-16)36-10-9-31-26(35)23-24(18-7-1-14(11-19(18)28)12-22(33)34)32-37-25(23)15-2-5-17(30)6-3-15/h1-8,11,13H,9-10,12H2,(H,31,35)(H,33,34).
What are the key properties of 2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 563.80 g/mol, XLogP of 6.54, 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-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 11512461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).