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

C19H15Cl2NO3 — CID 139035063

IUPAC4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIInChI=1S/C19H15Cl2NO3/c20-14-10-9-13(11-15(14)21)18-19(12-5-2-1-3-6-12)25-16(22-18)7-4-8-17(23)24/h1-3,5-6,9-11H,4,7-8H2,(H,23,24)
InChIKeyUIADWSXPNFQQCZ-UHFFFAOYSA-N
MW376.24 g/mol
LogP5.72
Rot. Bonds6

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

4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid (PubChem CID 139035063) has the molecular formula C19H15Cl2NO3 and a molecular weight of 376.24 g/mol. Its IUPAC name is 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
PubChem CID139035063
Molecular FormulaC19H15Cl2NO3
Molecular Weight376.24 g/mol
Exact Mass375.04
IUPAC Name4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid
SMILESO=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1
InChIInChI=1S/C19H15Cl2NO3/c20-14-10-9-13(11-15(14)21)18-19(12-5-2-1-3-6-12)25-16(22-18)7-4-8-17(23)24/h1-3,5-6,9-11H,4,7-8H2,(H,23,24)
InChIKeyUIADWSXPNFQQCZ-UHFFFAOYSA-N
XLogP5.72
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.24
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid?
The IUPAC name of 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid (CID 139035063) is 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid.
What is the SMILES notation for 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid?
The canonical SMILES for 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid is O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1.
What is the InChIKey of 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid?
The InChIKey is UIADWSXPNFQQCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2NO3/c20-14-10-9-13(11-15(14)21)18-19(12-5-2-1-3-6-12)25-16(22-18)7-4-8-17(23)24/h1-3,5-6,9-11H,4,7-8H2,(H,23,24).
What are the key properties of 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid?
4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid has a molecular weight of 376.24 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dichlorophenyl)-5-phenyl-1,3-oxazol-2-yl]butanoic acid is sourced from PubChem (CID 139035063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).