5-(4-fluoro-3-methoxyphenyl)pentanal

C12H15FO2 — CID 147282830

IUPAC5-(4-fluoro-3-methoxyphenyl)pentanal
SMILESCOc1cc(CCCCC=O)ccc1F
InChIInChI=1S/C12H15FO2/c1-15-12-9-10(6-7-11(12)13)5-3-2-4-8-14/h6-9H,2-5H2,1H3
InChIKeyCSQLIXFHJBZJNA-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.75
Rot. Bonds6

About 5-(4-fluoro-3-methoxyphenyl)pentanal

5-(4-fluoro-3-methoxyphenyl)pentanal (PubChem CID 147282830) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 5-(4-fluoro-3-methoxyphenyl)pentanal.

Molecular Properties

Compound Name5-(4-fluoro-3-methoxyphenyl)pentanal
PubChem CID147282830
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name5-(4-fluoro-3-methoxyphenyl)pentanal
SMILESCOc1cc(CCCCC=O)ccc1F
InChIInChI=1S/C12H15FO2/c1-15-12-9-10(6-7-11(12)13)5-3-2-4-8-14/h6-9H,2-5H2,1H3
InChIKeyCSQLIXFHJBZJNA-UHFFFAOYSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-difluorophenyl)pentanal
CID 82255703
4-(3-chloro-4-methoxyphenyl)butanal
CID 96658047
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
3-[3-methoxy-4-(trifluoromethyl)phenyl]propanal
CID 134621964
2-(3-fluoro-4-methoxyphenyl)acetaldehyde
CID 62796139
5-[4-(4-oxobutyl)phenyl]pentanal
CID 86059297
4-(3-cyclohexylpropyl)-1-fluoro-2-methoxybenzene
CID 144669521
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
4-(3-fluoro-4-methoxyphenyl)-N,N-dimethylbutan-1-amine
CID 155593714
2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
CID 83834776
3-[3-[3-[2-(4-fluoro-3-methoxyphenyl)ethylamino]propyl]phenyl]propanoic acid
CID 67531566
5-(4-methylsulfanylphenyl)pentanal
CID 98014049

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methoxyphenyl)pentanal?
The IUPAC name of 5-(4-fluoro-3-methoxyphenyl)pentanal (CID 147282830) is 5-(4-fluoro-3-methoxyphenyl)pentanal.
What is the SMILES notation for 5-(4-fluoro-3-methoxyphenyl)pentanal?
The canonical SMILES for 5-(4-fluoro-3-methoxyphenyl)pentanal is COc1cc(CCCCC=O)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methoxyphenyl)pentanal?
The InChIKey is CSQLIXFHJBZJNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-15-12-9-10(6-7-11(12)13)5-3-2-4-8-14/h6-9H,2-5H2,1H3.
What are the key properties of 5-(4-fluoro-3-methoxyphenyl)pentanal?
5-(4-fluoro-3-methoxyphenyl)pentanal has a molecular weight of 210.25 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methoxyphenyl)pentanal is sourced from PubChem (CID 147282830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).