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

C18H13Cl2NO3 — CID 155294511

IUPAC3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
InChIKeyMNBKLGOJIXFSTI-UHFFFAOYSA-N
MW362.21 g/mol
LogP5.33
Rot. Bonds5

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

3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid (PubChem CID 155294511) has the molecular formula C18H13Cl2NO3 and a molecular weight of 362.21 g/mol. Its IUPAC name is 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
PubChem CID155294511
Molecular FormulaC18H13Cl2NO3
Molecular Weight362.21 g/mol
Exact Mass361.03
IUPAC Name3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1
InChIInChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23)
InChIKeyMNBKLGOJIXFSTI-UHFFFAOYSA-N
XLogP5.33
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid (CID 155294511) is 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCc1nc(-c2ccccc2)c(-c2cc(Cl)cc(Cl)c2)o1.
What is the InChIKey of 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is MNBKLGOJIXFSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3/c19-13-8-12(9-14(20)10-13)18-17(11-4-2-1-3-5-11)21-15(24-18)6-7-16(22)23/h1-5,8-10H,6-7H2,(H,22,23).
What are the key properties of 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid?
3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 362.21 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-dichlorophenyl)-4-phenyl-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 155294511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).