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

C26H18Cl3FN2O5 — CID 87435706

IUPAC2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccc(F)cc1
InChIInChI=1S/C26H18Cl3FN2O5/c1-2-32(37-21-10-6-16(27)13-20(21)29)26(35)23-24(18-9-3-14(11-19(18)28)12-22(33)34)31-36-25(23)15-4-7-17(30)8-5-15/h3-11,13H,2,12H2,1H3,(H,33,34)
InChIKeyVYFSJFLFWOEQFF-UHFFFAOYSA-N
MW563.80 g/mol
LogP7.19
Rot. Bonds8

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

2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 87435706) has the molecular formula C26H18Cl3FN2O5 and a molecular weight of 563.80 g/mol. Its IUPAC name is 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID87435706
Molecular FormulaC26H18Cl3FN2O5
Molecular Weight563.80 g/mol
Exact Mass562.03
IUPAC Name2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccc(F)cc1
InChIInChI=1S/C26H18Cl3FN2O5/c1-2-32(37-21-10-6-16(27)13-20(21)29)26(35)23-24(18-9-3-14(11-19(18)28)12-22(33)34)31-36-25(23)15-4-7-17(30)8-5-15/h3-11,13H,2,12H2,1H3,(H,33,34)
InChIKeyVYFSJFLFWOEQFF-UHFFFAOYSA-N
XLogP7.19
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.80
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid (CID 87435706) is 2-[3-chloro-4-[4-[(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-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is CCN(Oc1ccc(Cl)cc1Cl)C(=O)c1c(-c2ccc(CC(=O)O)cc2Cl)noc1-c1ccc(F)cc1.
What is the InChIKey of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is VYFSJFLFWOEQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl3FN2O5/c1-2-32(37-21-10-6-16(27)13-20(21)29)26(35)23-24(18-9-3-14(11-19(18)28)12-22(33)34)31-36-25(23)15-4-7-17(30)8-5-15/h3-11,13H,2,12H2,1H3,(H,33,34).
What are the key properties of 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-chloro-4-[4-[(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 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[4-[(2,4-dichlorophenoxy)-ethylcarbamoyl]-5-(4-fluorophenyl)-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 87435706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).