1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone

C18H15Cl2NO2 — CID 123927766

IUPAC1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)C2)cc1C
InChIInChI=1S/C18H15Cl2NO2/c1-10-5-12(3-4-16(10)11(2)22)17-9-18(23-21-17)13-6-14(19)8-15(20)7-13/h3-8,18H,9H2,1-2H3
InChIKeyVLTBUTCOVQNMHW-UHFFFAOYSA-N
MW348.23 g/mol
LogP5.37
Rot. Bonds3

About 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone

1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone (PubChem CID 123927766) has the molecular formula C18H15Cl2NO2 and a molecular weight of 348.23 g/mol. Its IUPAC name is 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
PubChem CID123927766
Molecular FormulaC18H15Cl2NO2
Molecular Weight348.23 g/mol
Exact Mass347.05
IUPAC Name1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)C2)cc1C
InChIInChI=1S/C18H15Cl2NO2/c1-10-5-12(3-4-16(10)11(2)22)17-9-18(23-21-17)13-6-14(19)8-15(20)7-13/h3-8,18H,9H2,1-2H3
InChIKeyVLTBUTCOVQNMHW-UHFFFAOYSA-N
XLogP5.37
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.23
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone (CID 123927766) is 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone is CC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)C2)cc1C.
What is the InChIKey of 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
The InChIKey is VLTBUTCOVQNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO2/c1-10-5-12(3-4-16(10)11(2)22)17-9-18(23-21-17)13-6-14(19)8-15(20)7-13/h3-8,18H,9H2,1-2H3.
What are the key properties of 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone?
1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone has a molecular weight of 348.23 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(3,5-dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 123927766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).