2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole

C21H27NO3 — CID 3007727

IUPAC2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1coc(CCCCCCCOc2ccc(C3=NCCO3)cc2)c1
InChIInChI=1S/C21H27NO3/c1-17-15-20(25-16-17)7-5-3-2-4-6-13-23-19-10-8-18(9-11-19)21-22-12-14-24-21/h8-11,15-16H,2-7,12-14H2,1H3
InChIKeyHTSNUFNQEZOTNU-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.94
Rot. Bonds10

About 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole

2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 3007727) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole
PubChem CID3007727
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole
SMILESCc1coc(CCCCCCCOc2ccc(C3=NCCO3)cc2)c1
InChIInChI=1S/C21H27NO3/c1-17-15-20(25-16-17)7-5-3-2-4-6-13-23-19-10-8-18(9-11-19)21-22-12-14-24-21/h8-11,15-16H,2-7,12-14H2,1H3
InChIKeyHTSNUFNQEZOTNU-UHFFFAOYSA-N
XLogP4.94
TPSA43.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(5-methyl-2-thienyl)pentan-1-one
CID 513094
1-[5-[5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]pentyl]-2-furyl]ethanone
CID 5273082
1-[2-(4-Furan-2-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10588193
1-[2-(4-Furan-3-ylmethyl-phenoxy)-ethyl]-pyrrolidine
CID 10825997
4-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(5-methyl-2-thienyl)butan-1-one
CID 3007756
3-(Furan-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 53316962
3-(Furan-3-yl)-5-phenyl-4,5-dihydro-1,2-oxazole
CID 53325649
1-(2-furyl)ethanone O-(4-butoxybenzoyl)oxime
CID 9587341
5-[4-(4,5-Dihydrooxazol-2-yl)phenoxy]-1-(4-fluorophenyl)pentan-1-one
CID 513072
(E)-1-[5-(4-fluorophenyl)furan-3-yl]-N-methoxymethanimine
CID 176428375
(4Z)-4-[(Furan-2-YL)methylidene]-2-(4-methoxyphenyl)-4,5-dihydro-1,3-oxazol-5-one
CID 6151803
(4Z)-2-(4-Methoxyphenyl)-4-[(5-methylfuran-2-YL)methylidene]-4,5-dihydro-1,3-oxazol-5-one
CID 6514060

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole (CID 3007727) is 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole is Cc1coc(CCCCCCCOc2ccc(C3=NCCO3)cc2)c1.
What is the InChIKey of 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is HTSNUFNQEZOTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-17-15-20(25-16-17)7-5-3-2-4-6-13-23-19-10-8-18(9-11-19)21-22-12-14-24-21/h8-11,15-16H,2-7,12-14H2,1H3.
What are the key properties of 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole?
2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 341.45 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(4-methylfuran-2-yl)heptoxy]phenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 3007727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).