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

C26H20Cl2N2O5 — CID 25263392

IUPAC2-[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)cc1
InChIInChI=1S/C26H20Cl2N2O5/c27-19-10-11-21(20(28)15-19)34-13-12-29-26(33)23-24(17-8-6-16(7-9-17)14-22(31)32)30-35-25(23)18-4-2-1-3-5-18/h1-11,15H,12-14H2,(H,29,33)(H,31,32)
InChIKeyLAAKMOGOHZFUOJ-UHFFFAOYSA-N
MW511.36 g/mol
LogP5.75
Rot. Bonds9

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

2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid (PubChem CID 25263392) has the molecular formula C26H20Cl2N2O5 and a molecular weight of 511.36 g/mol. Its IUPAC name is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid
PubChem CID25263392
Molecular FormulaC26H20Cl2N2O5
Molecular Weight511.36 g/mol
Exact Mass510.07
IUPAC Name2-[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)cc1
InChIInChI=1S/C26H20Cl2N2O5/c27-19-10-11-21(20(28)15-19)34-13-12-29-26(33)23-24(17-8-6-16(7-9-17)14-22(31)32)30-35-25(23)18-4-2-1-3-5-18/h1-11,15H,12-14H2,(H,29,33)(H,31,32)
InChIKeyLAAKMOGOHZFUOJ-UHFFFAOYSA-N
XLogP5.75
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.36
LogP ≤ 55.75
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-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid (CID 25263392) is 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The canonical SMILES for 2-[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)cc1.
What is the InChIKey of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
The InChIKey is LAAKMOGOHZFUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5/c27-19-10-11-21(20(28)15-19)34-13-12-29-26(33)23-24(17-8-6-16(7-9-17)14-22(31)32)30-35-25(23)18-4-2-1-3-5-18/h1-11,15H,12-14H2,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid?
2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid has a molecular weight of 511.36 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid is sourced from PubChem (CID 25263392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).