1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one

C20H27NO3 — CID 5271198

IUPAC1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1
InChIInChI=1S/C20H27NO3/c1-3-20(22)17-10-12-18(13-11-17)23-14-8-6-4-5-7-9-19-15-16(2)21-24-19/h10-13,15H,3-9,14H2,1-2H3
InChIKeyRXUIQPRRPHMIPI-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.15
Rot. Bonds11

About 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one

1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one (PubChem CID 5271198) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one
PubChem CID5271198
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1
InChIInChI=1S/C20H27NO3/c1-3-20(22)17-10-12-18(13-11-17)23-14-8-6-4-5-7-9-19-15-16(2)21-24-19/h10-13,15H,3-9,14H2,1-2H3
InChIKeyRXUIQPRRPHMIPI-UHFFFAOYSA-N
XLogP5.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one (CID 5271198) is 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCCCCCCCc2cc(C)no2)cc1.
What is the InChIKey of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one?
The InChIKey is RXUIQPRRPHMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-20(22)17-10-12-18(13-11-17)23-14-8-6-4-5-7-9-19-15-16(2)21-24-19/h10-13,15H,3-9,14H2,1-2H3.
What are the key properties of 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one?
1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one has a molecular weight of 329.44 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-methyl-1,2-oxazol-5-yl)heptoxy]phenyl]propan-1-one is sourced from PubChem (CID 5271198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).