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

C27H22Cl2N2O5 — CID 25263395

IUPAC3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C27H22Cl2N2O5/c28-20-10-11-22(21(29)16-20)35-14-13-30-27(34)24-25(31-36-26(24)18-6-2-1-3-7-18)19-8-4-5-17(15-19)9-12-23(32)33/h1-8,10-11,15-16H,9,12-14H2,(H,30,34)(H,32,33)
InChIKeyHCDGYPYEMIZSLM-UHFFFAOYSA-N
MW525.39 g/mol
LogP6.14
Rot. Bonds10

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

3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid (PubChem CID 25263395) has the molecular formula C27H22Cl2N2O5 and a molecular weight of 525.39 g/mol. Its IUPAC name is 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid
PubChem CID25263395
Molecular FormulaC27H22Cl2N2O5
Molecular Weight525.39 g/mol
Exact Mass524.09
IUPAC Name3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C27H22Cl2N2O5/c28-20-10-11-22(21(29)16-20)35-14-13-30-27(34)24-25(31-36-26(24)18-6-2-1-3-7-18)19-8-4-5-17(15-19)9-12-23(32)33/h1-8,10-11,15-16H,9,12-14H2,(H,30,34)(H,32,33)
InChIKeyHCDGYPYEMIZSLM-UHFFFAOYSA-N
XLogP6.14
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-{4-[2-(2,4-Dichloro-Phenoxy)-Ethylcarbamoyl]-5-Phenyl-Isoxazol-3-Yl}-Phenyl)-Acetic Acid
CID 9549255
3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(propan-2-yl)-1,2-oxazol-4-yl]methoxy}phenyl)ethenyl]-N-propylbenzamide
CID 24776359
(3-Chloro-4-{4-[2-(2,4-dichloro-phenoxy)-ethylcarbamoyl]-5-phenyl-isoxazol-3-yl}-phenyl)-acetic acid
CID 11497604
2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-(furan-2-yl)isoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 16043249
2-[4-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263392
(4-{4-[2-(2,4-Dichloro-phenoxy)-ethyl-carbamoyl]-5-phenyl-isoxazol-3-yl}-2-methyl-phenoxy)-acetic acid
CID 25263394
2-[3-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-(furan-2-yl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263398
2-[3-[4-[2-(2,4-Dichlorophenoxy)ethylcarbamoyl]-5-(2-methylphenyl)-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263399
2-[3-[5-(2-Chlorophenyl)-4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-1,2-oxazol-3-yl]phenyl]acetic acid
CID 25263400
2-(3-Chloro-4-(4-(4-(2,4-dichlorophenoxy)butanoyl)-5-phenylisoxazol-3-yl)phenyl)acetic acid
CID 44414901
2-(4-(4-((2-(2,4-Dichlorophenoxy)ethyl)carbamoyl)-5-isopropylisoxazol-3-yl)-3-chlorophenyl)acetic acid
CID 44414917
2-(3-Chloro-4-(5-cyclopropyl-4-((2-(2,4-dichlorophenoxy)ethyl)carbamoyl)isoxazol-3-yl)phenyl)acetic acid
CID 44414927

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid (CID 25263395) is 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid is O=C(O)CCc1cccc(-c2noc(-c3ccccc3)c2C(=O)NCCOc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid?
The InChIKey is HCDGYPYEMIZSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O5/c28-20-10-11-22(21(29)16-20)35-14-13-30-27(34)24-25(31-36-26(24)18-6-2-1-3-7-18)19-8-4-5-17(15-19)9-12-23(32)33/h1-8,10-11,15-16H,9,12-14H2,(H,30,34)(H,32,33).
What are the key properties of 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid?
3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid has a molecular weight of 525.39 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(2,4-dichlorophenoxy)ethylcarbamoyl]-5-phenyl-1,2-oxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 25263395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).