1-[3-(4-phenylbutoxy)phenyl]ethanone

C18H20O2 — CID 114333666

IUPAC1-[3-(4-phenylbutoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-15(19)17-11-7-12-18(14-17)20-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3
InChIKeyGKXPEHOCUDTIMH-UHFFFAOYSA-N
MW268.36 g/mol
LogP4.29
Rot. Bonds7

About 1-[3-(4-phenylbutoxy)phenyl]ethanone

1-[3-(4-phenylbutoxy)phenyl]ethanone (PubChem CID 114333666) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-[3-(4-phenylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-(4-phenylbutoxy)phenyl]ethanone
PubChem CID114333666
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name1-[3-(4-phenylbutoxy)phenyl]ethanone
SMILESCC(=O)c1cccc(OCCCCc2ccccc2)c1
InChIInChI=1S/C18H20O2/c1-15(19)17-11-7-12-18(14-17)20-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3
InChIKeyGKXPEHOCUDTIMH-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-phenylpropoxy)phenyl]ethanone
CID 21422440
2-phenylethyl 2-(3-acetylphenoxy)acetate
CID 82311984
1-[3-(4-methoxybutoxy)phenyl]ethanone
CID 57239152
1-(3-henicosoxyphenyl)ethanone
CID 23127401
1-[3-(3-chloropropoxy)phenyl]ethanone
CID 14348752
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
1-[3-(3-aminopropoxy)phenyl]ethanone
CID 82146512
1-(3-acetylphenoxy)-3-phenylpropan-2-one
CID 62030816
1-[3-fluoro-4-(4-phenylbutoxy)phenyl]ethanone
CID 114333678
3-(2-phenylethoxy)benzamide
CID 17135006
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
3-(6-phenylhexoxy)phenol
CID 54079626

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-phenylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[3-(4-phenylbutoxy)phenyl]ethanone (CID 114333666) is 1-[3-(4-phenylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-(4-phenylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-(4-phenylbutoxy)phenyl]ethanone is CC(=O)c1cccc(OCCCCc2ccccc2)c1.
What is the InChIKey of 1-[3-(4-phenylbutoxy)phenyl]ethanone?
The InChIKey is GKXPEHOCUDTIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-15(19)17-11-7-12-18(14-17)20-13-6-5-10-16-8-3-2-4-9-16/h2-4,7-9,11-12,14H,5-6,10,13H2,1H3.
What are the key properties of 1-[3-(4-phenylbutoxy)phenyl]ethanone?
1-[3-(4-phenylbutoxy)phenyl]ethanone has a molecular weight of 268.36 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenylbutoxy)phenyl]ethanone is sourced from PubChem (CID 114333666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).