1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one

C16H21BrO2 — CID 10734825

IUPAC1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
SMILESC=CCc1cc(C(=O)CCC)ccc1OCCCBr
InChIInChI=1S/C16H21BrO2/c1-3-6-14-12-13(15(18)7-4-2)8-9-16(14)19-11-5-10-17/h3,8-9,12H,1,4-7,10-11H2,2H3
InChIKeyNEXUOWKEDOULGX-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.56
Rot. Bonds9

About 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one

1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one (PubChem CID 10734825) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one.

Molecular Properties

Compound Name1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
PubChem CID10734825
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one
SMILESC=CCc1cc(C(=O)CCC)ccc1OCCCBr
InChIInChI=1S/C16H21BrO2/c1-3-6-14-12-13(15(18)7-4-2)8-9-16(14)19-11-5-10-17/h3,8-9,12H,1,4-7,10-11H2,2H3
InChIKeyNEXUOWKEDOULGX-UHFFFAOYSA-N
XLogP4.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-(propan-2-ylamino)propoxy]-3-prop-2-enylphenyl]butan-1-one
CID 10590566
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-[4-(2-ethoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849524
3-bromo-1-(4-ethoxy-3-ethylphenyl)propan-1-one
CID 134624962
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
1-[4-(2-phenoxyethoxy)-3-prop-2-enylphenyl]ethanone
CID 54849540
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
2-hydroxy-1-[4-[4-(1-methyltetrazol-5-yl)butoxy]-3-prop-2-enylphenyl]ethanone
CID 19093542
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058
1-(3-amino-4-propoxyphenyl)-3-[bis(prop-2-enyl)amino]propan-1-one
CID 82064948
ethyl 4-[4-(5-bromopentoxy)-3-propylbenzoyl]benzoate
CID 57217303

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one?
The IUPAC name of 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one (CID 10734825) is 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one.
What is the SMILES notation for 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one?
The canonical SMILES for 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one is C=CCc1cc(C(=O)CCC)ccc1OCCCBr.
What is the InChIKey of 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one?
The InChIKey is NEXUOWKEDOULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-3-6-14-12-13(15(18)7-4-2)8-9-16(14)19-11-5-10-17/h3,8-9,12H,1,4-7,10-11H2,2H3.
What are the key properties of 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one?
1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one has a molecular weight of 325.25 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromopropoxy)-3-prop-2-enylphenyl]butan-1-one is sourced from PubChem (CID 10734825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).