1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one

C12H13NO3 — CID 83888578

IUPAC1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one
SMILESCOc1c(CC(C)=O)ccc2oc(C)nc12
InChIInChI=1S/C12H13NO3/c1-7(14)6-9-4-5-10-11(12(9)15-3)13-8(2)16-10/h4-5H,6H2,1-3H3
InChIKeyPOHHFXPZBJHSFF-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.28
Rot. Bonds3

About 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one

1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one (PubChem CID 83888578) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one
PubChem CID83888578
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one
SMILESCOc1c(CC(C)=O)ccc2oc(C)nc12
InChIInChI=1S/C12H13NO3/c1-7(14)6-9-4-5-10-11(12(9)15-3)13-8(2)16-10/h4-5H,6H2,1-3H3
InChIKeyPOHHFXPZBJHSFF-UHFFFAOYSA-N
XLogP2.28
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-hydroxy-2-methoxy-4-methylphenyl)propan-2-one
CID 117284457
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
2-methyl-1,3-benzoxazole-4,5-dicarboxylic acid
CID 19800639
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 158641727
1-[3-(chloromethyl)-2-methoxyphenyl]propan-2-one
CID 118843525
1-(4-methoxynaphthalen-1-yl)propan-2-one
CID 70461266
methyl 2-(8-methyl-1,1-dioxo-4H-[1,3]oxazolo[5,4-h][1,2,4]benzothiadiazin-3-yl)acetate
CID 91151379
2,4,5-trimethyl-1,3-benzoxazole
CID 54244945
5-[5-[(4-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-4-methoxy-2-methyl-1,3-benzoxazole
CID 58763074
methyl benzo[e][1,3]benzoxazole-2-carboxylate
CID 83387453
1-[3,4-dimethoxy-2-(methoxymethyl)phenyl]propan-2-one
CID 117349006

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one?
The IUPAC name of 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one (CID 83888578) is 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one?
The canonical SMILES for 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one is COc1c(CC(C)=O)ccc2oc(C)nc12.
What is the InChIKey of 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one?
The InChIKey is POHHFXPZBJHSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7(14)6-9-4-5-10-11(12(9)15-3)13-8(2)16-10/h4-5H,6H2,1-3H3.
What are the key properties of 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one?
1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one has a molecular weight of 219.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methyl-1,3-benzoxazol-5-yl)propan-2-one is sourced from PubChem (CID 83888578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).