1-(4-fluorophenyl)-4-heptoxybutan-1-one

C17H25FO2 — CID 43793694

IUPAC1-(4-fluorophenyl)-4-heptoxybutan-1-one
SMILESCCCCCCCOCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H25FO2/c1-2-3-4-5-6-13-20-14-7-8-17(19)15-9-11-16(18)12-10-15/h9-12H,2-8,13-14H2,1H3
InChIKeyJZNSEFORLZHELV-UHFFFAOYSA-N
MW280.38 g/mol
LogP4.78
Rot. Bonds11

About 1-(4-fluorophenyl)-4-heptoxybutan-1-one

1-(4-fluorophenyl)-4-heptoxybutan-1-one (PubChem CID 43793694) has the molecular formula C17H25FO2 and a molecular weight of 280.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-heptoxybutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-heptoxybutan-1-one
PubChem CID43793694
Molecular FormulaC17H25FO2
Molecular Weight280.38 g/mol
Exact Mass280.18
IUPAC Name1-(4-fluorophenyl)-4-heptoxybutan-1-one
SMILESCCCCCCCOCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C17H25FO2/c1-2-3-4-5-6-13-20-14-7-8-17(19)15-9-11-16(18)12-10-15/h9-12H,2-8,13-14H2,1H3
InChIKeyJZNSEFORLZHELV-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 54.78
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-(4-fluorophenyl)-4-(2-methylpropoxy)butan-1-one
CID 43793381
3-heptoxy-1-phenylpropan-1-one
CID 116692052
N-(3-butoxypropyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 108795533
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
methyl 4-nonanoylbenzoate
CID 70923237
1-(4-fluorophenyl)-3-pentylsulfanylpropan-1-one
CID 107752472
4-(4-fluorophenyl)-N-heptyl-4-oxobutanamide
CID 10402147
fluorobenzene;1-hexoxyhexane
CID 174664464
1-[4-(4-octadecanoylphenoxy)phenyl]octadecan-1-one
CID 71345622
2-heptoxy-1-(4-methylphenyl)ethanone
CID 43800117
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-heptoxybutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-heptoxybutan-1-one (CID 43793694) is 1-(4-fluorophenyl)-4-heptoxybutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-heptoxybutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-heptoxybutan-1-one is CCCCCCCOCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-heptoxybutan-1-one?
The InChIKey is JZNSEFORLZHELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FO2/c1-2-3-4-5-6-13-20-14-7-8-17(19)15-9-11-16(18)12-10-15/h9-12H,2-8,13-14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-heptoxybutan-1-one?
1-(4-fluorophenyl)-4-heptoxybutan-1-one has a molecular weight of 280.38 g/mol, XLogP of 4.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-heptoxybutan-1-one is sourced from PubChem (CID 43793694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).