4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol

C16H18Cl2FNO3 — CID 142964059

IUPAC4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol
SMILESOCCCCC1CC(c2ccc(F)c(OCC=C(Cl)Cl)c2)=NO1
InChIInChI=1S/C16H18Cl2FNO3/c17-16(18)6-8-22-15-9-11(4-5-13(15)19)14-10-12(23-20-14)3-1-2-7-21/h4-6,9,12,21H,1-3,7-8,10H2
InChIKeyRJVUEMUEJVGHTK-UHFFFAOYSA-N
MW362.23 g/mol
LogP4.18
Rot. Bonds8

About 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol

4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol (PubChem CID 142964059) has the molecular formula C16H18Cl2FNO3 and a molecular weight of 362.23 g/mol. Its IUPAC name is 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol.

Molecular Properties

Compound Name4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol
PubChem CID142964059
Molecular FormulaC16H18Cl2FNO3
Molecular Weight362.23 g/mol
Exact Mass361.06
IUPAC Name4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol
SMILESOCCCCC1CC(c2ccc(F)c(OCC=C(Cl)Cl)c2)=NO1
InChIInChI=1S/C16H18Cl2FNO3/c17-16(18)6-8-22-15-9-11(4-5-13(15)19)14-10-12(23-20-14)3-1-2-7-21/h4-6,9,12,21H,1-3,7-8,10H2
InChIKeyRJVUEMUEJVGHTK-UHFFFAOYSA-N
XLogP4.18
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
The IUPAC name of 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol (CID 142964059) is 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol.
What is the SMILES notation for 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
The canonical SMILES for 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol is OCCCCC1CC(c2ccc(F)c(OCC=C(Cl)Cl)c2)=NO1.
What is the InChIKey of 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
The InChIKey is RJVUEMUEJVGHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2FNO3/c17-16(18)6-8-22-15-9-11(4-5-13(15)19)14-10-12(23-20-14)3-1-2-7-21/h4-6,9,12,21H,1-3,7-8,10H2.
What are the key properties of 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol?
4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol has a molecular weight of 362.23 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-(3,3-dichloroprop-2-enoxy)-4-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]butan-1-ol is sourced from PubChem (CID 142964059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).