1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one

C18H21NO5 — CID 10664231

IUPAC1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2c(c(C(=O)CC)c1C1=NC(C)(C)CO1)OCO2
InChIInChI=1S/C18H21NO5/c1-5-11(20)10-7-13-16(24-9-23-13)15(12(21)6-2)14(10)17-19-18(3,4)8-22-17/h7H,5-6,8-9H2,1-4H3
InChIKeyJHLBZIILUGGNIC-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.16
Rot. Bonds5

About 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one

1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one (PubChem CID 10664231) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one
PubChem CID10664231
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one
SMILESCCC(=O)c1cc2c(c(C(=O)CC)c1C1=NC(C)(C)CO1)OCO2
InChIInChI=1S/C18H21NO5/c1-5-11(20)10-7-13-16(24-9-23-13)15(12(21)6-2)14(10)17-19-18(3,4)8-22-17/h7H,5-6,8-9H2,1-4H3
InChIKeyJHLBZIILUGGNIC-UHFFFAOYSA-N
XLogP3.16
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one with MolForge

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Related Compounds

1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one
CID 67560862
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethylpyridine-3-carboxylate
CID 15271344
1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one
CID 14938241
6-hydroxy-7-propyl-1,3-benzodioxole-5-carboxylic acid
CID 91665036
2-amino-1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)ethanone
CID 117432571
methyl 6,7-difluoro-1,3-benzodioxole-5-carboxylate
CID 19754855
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
1-(7-bromo-6-methoxy-1,3-benzodioxol-5-yl)ethanone
CID 84713456
7-amino-6-chloro-1,3-benzodioxole-5-carboxylic acid
CID 84681314
4-[4-chloro-2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 23137040
4-chloro-6-[(E)-2-nitrobut-1-enyl]-1,3-benzodioxole
CID 55016969

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one?
The IUPAC name of 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one (CID 10664231) is 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one.
What is the SMILES notation for 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one?
The canonical SMILES for 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one is CCC(=O)c1cc2c(c(C(=O)CC)c1C1=NC(C)(C)CO1)OCO2.
What is the InChIKey of 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one?
The InChIKey is JHLBZIILUGGNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-5-11(20)10-7-13-16(24-9-23-13)15(12(21)6-2)14(10)17-19-18(3,4)8-22-17/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one?
1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one has a molecular weight of 331.37 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one is sourced from PubChem (CID 10664231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).