1-(3-bromo-4-propoxyphenyl)nonan-1-one

C18H27BrO2 — CID 104657071

IUPAC1-(3-bromo-4-propoxyphenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C18H27BrO2/c1-3-5-6-7-8-9-10-17(20)15-11-12-18(16(19)14-15)21-13-4-2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyQIIMPHXCOIVDGH-UHFFFAOYSA-N
MW355.32 g/mol
LogP6.17
Rot. Bonds11

About 1-(3-bromo-4-propoxyphenyl)nonan-1-one

1-(3-bromo-4-propoxyphenyl)nonan-1-one (PubChem CID 104657071) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is 1-(3-bromo-4-propoxyphenyl)nonan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-propoxyphenyl)nonan-1-one
PubChem CID104657071
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name1-(3-bromo-4-propoxyphenyl)nonan-1-one
SMILESCCCCCCCCC(=O)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C18H27BrO2/c1-3-5-6-7-8-9-10-17(20)15-11-12-18(16(19)14-15)21-13-4-2/h11-12,14H,3-10,13H2,1-2H3
InChIKeyQIIMPHXCOIVDGH-UHFFFAOYSA-N
XLogP6.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.32
LogP ≤ 56.17
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

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CID 122217012
1-(4-amino-3-bromophenyl)decan-1-one
CID 65426067
2-(3-bromophenyl)-1-(3-bromo-4-propoxyphenyl)ethanone
CID 104657086
5-(3-bromo-4-ethoxyphenyl)-5-oxopentanoic acid
CID 82051319
1-(3-chloro-4-methoxyphenyl)heptan-1-one
CID 114752126
1-(3-bromo-4-ethoxyphenyl)-3-methoxypropan-1-one
CID 82051325
1-(3-bromo-4-propoxyphenyl)-2-(2-fluorophenyl)ethanone
CID 104657056
(4-bromo-3-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657090
1-(3-bromo-4-methoxyphenyl)-2-heptoxyethanone
CID 43800136
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-propoxyphenyl)nonan-1-one?
The IUPAC name of 1-(3-bromo-4-propoxyphenyl)nonan-1-one (CID 104657071) is 1-(3-bromo-4-propoxyphenyl)nonan-1-one.
What is the SMILES notation for 1-(3-bromo-4-propoxyphenyl)nonan-1-one?
The canonical SMILES for 1-(3-bromo-4-propoxyphenyl)nonan-1-one is CCCCCCCCC(=O)c1ccc(OCCC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-propoxyphenyl)nonan-1-one?
The InChIKey is QIIMPHXCOIVDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-3-5-6-7-8-9-10-17(20)15-11-12-18(16(19)14-15)21-13-4-2/h11-12,14H,3-10,13H2,1-2H3.
What are the key properties of 1-(3-bromo-4-propoxyphenyl)nonan-1-one?
1-(3-bromo-4-propoxyphenyl)nonan-1-one has a molecular weight of 355.32 g/mol, XLogP of 6.17, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-propoxyphenyl)nonan-1-one is sourced from PubChem (CID 104657071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).