1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone

C20H21NO4 — CID 58335348

IUPAC1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(C)c2ncoc2c1OCCCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-13-16(14(2)22)18(23-3)20(19-17(13)21-12-25-19)24-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyJGIKLAZBMYYUHZ-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.36
Rot. Bonds7

About 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone

1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone (PubChem CID 58335348) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone
PubChem CID58335348
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone
SMILESCOc1c(C(C)=O)c(C)c2ncoc2c1OCCCc1ccccc1
InChIInChI=1S/C20H21NO4/c1-13-16(14(2)22)18(23-3)20(19-17(13)21-12-25-19)24-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3
InChIKeyJGIKLAZBMYYUHZ-UHFFFAOYSA-N
XLogP4.36
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[7-methoxy-4-methyl-6-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
CID 24995450
1-[4-hydroxy-2-methoxy-6-methyl-5-nitro-3-(3-phenylpropoxy)phenyl]ethanone
CID 58335338
1-[4-methoxy-7-(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
CID 11848335
1-[4,7-bis(3-phenylpropoxy)-1-benzofuran-5-yl]ethanone
CID 11849138
1-(2,3,6-trimethoxy-4-phenylmethoxyphenyl)ethanone
CID 139365460
1-[5-(3-phenylpropoxy)-2-pyridinyl]ethanone
CID 83119690
1-[3-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropyl)urea
CID 108881887
1-(2-methoxy-3,4-dimethylphenyl)-4-phenylbutan-1-one
CID 103434986
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
2-hydroxy-3-(3-phenylpropoxy)but-2-enoic acid
CID 141152749
1-[2-[[4-methyl-7-(3-phenylpropoxy)-5-prop-1-en-2-yl-1-benzofuran-6-yl]oxy]ethyl]pyrrolidine
CID 89277936
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700

Frequently Asked Questions

What is the IUPAC name of 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone?
The IUPAC name of 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone (CID 58335348) is 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone.
What is the SMILES notation for 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone?
The canonical SMILES for 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone is COc1c(C(C)=O)c(C)c2ncoc2c1OCCCc1ccccc1.
What is the InChIKey of 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone?
The InChIKey is JGIKLAZBMYYUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4/c1-13-16(14(2)22)18(23-3)20(19-17(13)21-12-25-19)24-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11H2,1-3H3.
What are the key properties of 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone?
1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone has a molecular weight of 339.39 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methoxy-4-methyl-7-(3-phenylpropoxy)-1,3-benzoxazol-5-yl]ethanone is sourced from PubChem (CID 58335348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).