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

C22H20Cl2N2O5 — CID 59520389

IUPAC2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCc1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl2N2O5/c1-2-17-20(21(26-31-17)14-5-3-4-13(10-14)11-19(27)28)22(29)25-8-9-30-18-7-6-15(23)12-16(18)24/h3-7,10,12H,2,8-9,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyVNRXJIKFEPCNQD-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.65
Rot. Bonds9

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

2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 59520389) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID59520389
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCc1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H20Cl2N2O5/c1-2-17-20(21(26-31-17)14-5-3-4-13(10-14)11-19(27)28)22(29)25-8-9-30-18-7-6-15(23)12-16(18)24/h3-7,10,12H,2,8-9,11H2,1H3,(H,25,29)(H,27,28)
InChIKeyVNRXJIKFEPCNQD-UHFFFAOYSA-N
XLogP4.65
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.65
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-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid (CID 59520389) is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid is CCc1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is VNRXJIKFEPCNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-2-17-20(21(26-31-17)14-5-3-4-13(10-14)11-19(27)28)22(29)25-8-9-30-18-7-6-15(23)12-16(18)24/h3-7,10,12H,2,8-9,11H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 463.32 g/mol, XLogP of 4.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-ethyl-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 59520389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).