5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one

C13H14ClNO2 — CID 102525461

IUPAC5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one
SMILESCCCCC1OC(c2ccccc2Cl)=NC1=O
InChIInChI=1S/C13H14ClNO2/c1-2-3-8-11-12(16)15-13(17-11)9-6-4-5-7-10(9)14/h4-7,11H,2-3,8H2,1H3
InChIKeyPWJWPBVSGMWZPS-UHFFFAOYSA-N
MW251.71 g/mol
LogP3.20
Rot. Bonds4

About 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one

5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one (PubChem CID 102525461) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one.

Molecular Properties

Compound Name5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one
PubChem CID102525461
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one
SMILESCCCCC1OC(c2ccccc2Cl)=NC1=O
InChIInChI=1S/C13H14ClNO2/c1-2-3-8-11-12(16)15-13(17-11)9-6-4-5-7-10(9)14/h4-7,11H,2-3,8H2,1H3
InChIKeyPWJWPBVSGMWZPS-UHFFFAOYSA-N
XLogP3.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one?
The IUPAC name of 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one (CID 102525461) is 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one.
What is the SMILES notation for 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one?
The canonical SMILES for 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one is CCCCC1OC(c2ccccc2Cl)=NC1=O.
What is the InChIKey of 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one?
The InChIKey is PWJWPBVSGMWZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2/c1-2-3-8-11-12(16)15-13(17-11)9-6-4-5-7-10(9)14/h4-7,11H,2-3,8H2,1H3.
What are the key properties of 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one?
5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one has a molecular weight of 251.71 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-(2-chlorophenyl)-1,3-oxazol-4-one is sourced from PubChem (CID 102525461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).