1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one

C19H24ClNO3 — CID 10360477

IUPAC1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1ON=C(c2ccc(Cl)cc2)C1C(=O)C(C)(C)C
InChIInChI=1S/C19H24ClNO3/c1-18(2,3)16(22)13-14(11-7-9-12(20)10-8-11)21-24-15(13)17(23)19(4,5)6/h7-10,13,15H,1-6H3
InChIKeyWKSTYLVNQLSFTP-UHFFFAOYSA-N
MW349.86 g/mol
LogP4.29
Rot. Bonds3

About 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one

1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 10360477) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one
PubChem CID10360477
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)C1ON=C(c2ccc(Cl)cc2)C1C(=O)C(C)(C)C
InChIInChI=1S/C19H24ClNO3/c1-18(2,3)16(22)13-14(11-7-9-12(20)10-8-11)21-24-15(13)17(23)19(4,5)6/h7-10,13,15H,1-6H3
InChIKeyWKSTYLVNQLSFTP-UHFFFAOYSA-N
XLogP4.29
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 3-(4-chlorophenyl)-4,5-dihydroisoxazole-5-carboxylate
CID 368752
4-[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]butan-2-one
CID 24982811
1-[3-(3-Chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-2-methylpropan-1-one
CID 118564504
1-[3-(3-Chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanone
CID 118567299
5-Methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl chloride
CID 135001550
Methyl 3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 139214216
(R)-5-[(R)-3-(4-Chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
CID 168326682
2-[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 10537977
Methyl 2-[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetate
CID 10800894
3-(4-Chlorophenyl)-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylic acid
CID 89082326
3-(4-chlorophenyl)-5,5-dimethyl-4H-1,2-oxazole-4-carbaldehyde
CID 89156961
Ethyl 3-(4-chlorophenyl)-1-oxa-2-azaspiro[4.5]dec-2-ene-4-carboxylate
CID 89157050

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one (CID 10360477) is 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)C1ON=C(c2ccc(Cl)cc2)C1C(=O)C(C)(C)C.
What is the InChIKey of 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WKSTYLVNQLSFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO3/c1-18(2,3)16(22)13-14(11-7-9-12(20)10-8-11)21-24-15(13)17(23)19(4,5)6/h7-10,13,15H,1-6H3.
What are the key properties of 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 349.86 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 10360477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).