4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one

C27H21BrO2 — CID 173379623

IUPAC4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(C(c2ccc(Br)cc2)c2ccc(CC(=O)c3ccccc3)cc2)=CC1
InChIInChI=1S/C27H21BrO2/c28-24-14-10-22(11-15-24)27(23-12-16-25(29)17-13-23)21-8-6-19(7-9-21)18-26(30)20-4-2-1-3-5-20/h1-16,27H,17-18H2
InChIKeyHWKMNIPMLDHUPF-UHFFFAOYSA-N
MW457.37 g/mol
LogP6.46
Rot. Bonds6

About 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one

4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one (PubChem CID 173379623) has the molecular formula C27H21BrO2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one
PubChem CID173379623
Molecular FormulaC27H21BrO2
Molecular Weight457.37 g/mol
Exact Mass456.07
IUPAC Name4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one
SMILESO=C1C=CC(C(c2ccc(Br)cc2)c2ccc(CC(=O)c3ccccc3)cc2)=CC1
InChIInChI=1S/C27H21BrO2/c28-24-14-10-22(11-15-24)27(23-12-16-25(29)17-13-23)21-8-6-19(7-9-21)18-26(30)20-4-2-1-3-5-20/h1-16,27H,17-18H2
InChIKeyHWKMNIPMLDHUPF-UHFFFAOYSA-N
XLogP6.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)-1-(4-phenoxyphenyl)ethanone
CID 14256935
(2S)-2-[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]-2H-furan-5-one
CID 54671653
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
2-(4-bromophenyl)-1-(2-hydroxyphenyl)ethanone
CID 118516182
4-phenacylbenzoyl iodide
CID 142013538
1,2-diphenylethanone;diphenylmethanone
CID 141067729
(3R)-3-(4-bromophenyl)-1-phenylpentan-1-one
CID 102486648
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4199281
2-[4-(4-hydroxyphenyl)phenyl]-1-phenylethanone
CID 82541267
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
CID 2196865

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one (CID 173379623) is 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one is O=C1C=CC(C(c2ccc(Br)cc2)c2ccc(CC(=O)c3ccccc3)cc2)=CC1.
What is the InChIKey of 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one?
The InChIKey is HWKMNIPMLDHUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrO2/c28-24-14-10-22(11-15-24)27(23-12-16-25(29)17-13-23)21-8-6-19(7-9-21)18-26(30)20-4-2-1-3-5-20/h1-16,27H,17-18H2.
What are the key properties of 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one?
4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one has a molecular weight of 457.37 g/mol, XLogP of 6.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)-(4-phenacylphenyl)methyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 173379623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).