1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one

C19H21BrO2 — CID 174695302

IUPAC1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one
SMILESCC(=O)C(c1ccccc1)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C19H21BrO2/c1-15(21)19(16-7-3-2-4-8-16)17-9-11-18(12-10-17)22-14-6-5-13-20/h2-4,7-12,19H,5-6,13-14H2,1H3
InChIKeyJMVCUVSPTUHZCS-UHFFFAOYSA-N
MW361.28 g/mol
LogP4.96
Rot. Bonds8

About 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one

1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one (PubChem CID 174695302) has the molecular formula C19H21BrO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one
PubChem CID174695302
Molecular FormulaC19H21BrO2
Molecular Weight361.28 g/mol
Exact Mass360.07
IUPAC Name1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one
SMILESCC(=O)C(c1ccccc1)c1ccc(OCCCCBr)cc1
InChIInChI=1S/C19H21BrO2/c1-15(21)19(16-7-3-2-4-8-16)17-9-11-18(12-10-17)22-14-6-5-13-20/h2-4,7-12,19H,5-6,13-14H2,1H3
InChIKeyJMVCUVSPTUHZCS-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 54.96
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'}

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Related Compounds

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4-(3-bromopropoxy)-N-methylbenzamide
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acetic acid;butoxybenzene
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[4-(4-bromobutoxy)phenyl]-phenyliodanium
CID 150846349
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[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate
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1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
CID 22459007
(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
1-(4-butoxyphenyl)-2-phenylpropan-1-one
CID 101074435

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one?
The IUPAC name of 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one (CID 174695302) is 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one.
What is the SMILES notation for 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one?
The canonical SMILES for 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one is CC(=O)C(c1ccccc1)c1ccc(OCCCCBr)cc1.
What is the InChIKey of 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one?
The InChIKey is JMVCUVSPTUHZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO2/c1-15(21)19(16-7-3-2-4-8-16)17-9-11-18(12-10-17)22-14-6-5-13-20/h2-4,7-12,19H,5-6,13-14H2,1H3.
What are the key properties of 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one?
1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one has a molecular weight of 361.28 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one is sourced from PubChem (CID 174695302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).