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

C23H22Cl2N2O5 — CID 59520395

IUPAC2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCCc1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O5/c1-2-4-19-21(22(27-32-19)15-6-3-5-14(11-15)12-20(28)29)23(30)26-9-10-31-18-8-7-16(24)13-17(18)25/h3,5-8,11,13H,2,4,9-10,12H2,1H3,(H,26,30)(H,28,29)
InChIKeyOSLPDQVNYLFKEI-UHFFFAOYSA-N
MW477.34 g/mol
LogP5.04
Rot. Bonds10

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

2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 59520395) has the molecular formula C23H22Cl2N2O5 and a molecular weight of 477.34 g/mol. Its IUPAC name is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID59520395
Molecular FormulaC23H22Cl2N2O5
Molecular Weight477.34 g/mol
Exact Mass476.09
IUPAC Name2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid
SMILESCCCc1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O5/c1-2-4-19-21(22(27-32-19)15-6-3-5-14(11-15)12-20(28)29)23(30)26-9-10-31-18-8-7-16(24)13-17(18)25/h3,5-8,11,13H,2,4,9-10,12H2,1H3,(H,26,30)(H,28,29)
InChIKeyOSLPDQVNYLFKEI-UHFFFAOYSA-N
XLogP5.04
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.34
LogP ≤ 55.04
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-propyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid (CID 59520395) is 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid is CCCc1onc(-c2cccc(CC(=O)O)c2)c1C(=O)NCCOc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is OSLPDQVNYLFKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5/c1-2-4-19-21(22(27-32-19)15-6-3-5-14(11-15)12-20(28)29)23(30)26-9-10-31-18-8-7-16(24)13-17(18)25/h3,5-8,11,13H,2,4,9-10,12H2,1H3,(H,26,30)(H,28,29).
What are the key properties of 2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-propyl-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 477.34 g/mol, XLogP of 5.04, 10 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-propyl-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 59520395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).