1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one

C20H25NO4 — CID 159756974

IUPAC1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
SMILESCc1ccc(OCc2cc(C(=O)CCC3CCOCC3)no2)cc1C
InChIInChI=1S/C20H25NO4/c1-14-3-5-17(11-15(14)2)24-13-18-12-19(21-25-18)20(22)6-4-16-7-9-23-10-8-16/h3,5,11-12,16H,4,6-10,13H2,1-2H3
InChIKeyNEJVDCNJHWZBQL-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.26
Rot. Bonds7

About 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one

1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one (PubChem CID 159756974) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
PubChem CID159756974
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one
SMILESCc1ccc(OCc2cc(C(=O)CCC3CCOCC3)no2)cc1C
InChIInChI=1S/C20H25NO4/c1-14-3-5-17(11-15(14)2)24-13-18-12-19(21-25-18)20(22)6-4-16-7-9-23-10-8-16/h3,5,11-12,16H,4,6-10,13H2,1-2H3
InChIKeyNEJVDCNJHWZBQL-UHFFFAOYSA-N
XLogP4.26
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(3,4-dimethylphenoxy)propyl]oxane
CID 165029250
azocan-1-yl-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 24793926
N-cyclohexyl-5-[(3,4-dimethylphenoxy)methyl]-N-prop-2-ynyl-1,2-oxazole-3-carboxamide
CID 24817610
ethyl 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carbonyl]piperidine-2-carboxylate
CID 45192926
5-[(4-bromophenoxy)methyl]-N-(oxan-4-ylmethyl)-1,2-oxazole-3-carboxamide
CID 118536681
3-(oxolan-3-yl)-1-[5-(6-phenoxyhexyl)-1,2-oxazol-3-yl]propan-1-one
CID 159638649
2-[3-methyl-4-[3-(oxan-4-yl)propanoylamino]phenoxy]acetic acid
CID 119231891
1-[5-[(5-chlorothiophen-2-yl)methoxymethyl]-1,2-oxazol-3-yl]-3-(oxolan-3-yl)propan-1-one
CID 157207857
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-cyclobutyl-1,2-oxazole-3-carboxamide
CID 24817014
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42415742
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 26392951
5-[(3,4-dimethylphenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2-oxazole-3-carboxamide
CID 25368405

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one?
The IUPAC name of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one (CID 159756974) is 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one.
What is the SMILES notation for 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one?
The canonical SMILES for 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one is Cc1ccc(OCc2cc(C(=O)CCC3CCOCC3)no2)cc1C.
What is the InChIKey of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one?
The InChIKey is NEJVDCNJHWZBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-3-5-17(11-15(14)2)24-13-18-12-19(21-25-18)20(22)6-4-16-7-9-23-10-8-16/h3,5,11-12,16H,4,6-10,13H2,1-2H3.
What are the key properties of 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one?
1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one has a molecular weight of 343.42 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-3-(oxan-4-yl)propan-1-one is sourced from PubChem (CID 159756974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).