4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one

C18H19NO3S — CID 3007756

IUPAC4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCc1ccc(C(=O)CCCOc2ccc(C3=NCCO3)cc2)s1
InChIInChI=1S/C18H19NO3S/c1-13-4-9-17(23-13)16(20)3-2-11-21-15-7-5-14(6-8-15)18-19-10-12-22-18/h4-9H,2-3,10-12H2,1H3
InChIKeyHCMOVEPNVAIBLN-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.88
Rot. Bonds7

About 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one

4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one (PubChem CID 3007756) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one.

Molecular Properties

Compound Name4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one
PubChem CID3007756
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC Name4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one
SMILESCc1ccc(C(=O)CCCOc2ccc(C3=NCCO3)cc2)s1
InChIInChI=1S/C18H19NO3S/c1-13-4-9-17(23-13)16(20)3-2-11-21-15-7-5-14(6-8-15)18-19-10-12-22-18/h4-9H,2-3,10-12H2,1H3
InChIKeyHCMOVEPNVAIBLN-UHFFFAOYSA-N
XLogP3.88
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one?
The IUPAC name of 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one (CID 3007756) is 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one.
What is the SMILES notation for 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one?
The canonical SMILES for 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one is Cc1ccc(C(=O)CCCOc2ccc(C3=NCCO3)cc2)s1.
What is the InChIKey of 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one?
The InChIKey is HCMOVEPNVAIBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c1-13-4-9-17(23-13)16(20)3-2-11-21-15-7-5-14(6-8-15)18-19-10-12-22-18/h4-9H,2-3,10-12H2,1H3.
What are the key properties of 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one?
4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one has a molecular weight of 329.42 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)butan-1-one is sourced from PubChem (CID 3007756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).