1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one

C22H18BrFO2 — CID 139262381

IUPAC1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2Br)c2ccccc2F)cc1
InChIInChI=1S/C22H18BrFO2/c1-26-16-12-10-15(11-13-16)19(17-6-3-5-9-21(17)24)14-22(25)18-7-2-4-8-20(18)23/h2-13,19H,14H2,1H3
InChIKeyOPCCUVQSAVIXSW-UHFFFAOYSA-N
MW413.29 g/mol
LogP6.00
Rot. Bonds6

About 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one

1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 139262381) has the molecular formula C22H18BrFO2 and a molecular weight of 413.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID139262381
Molecular FormulaC22H18BrFO2
Molecular Weight413.29 g/mol
Exact Mass412.05
IUPAC Name1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(CC(=O)c2ccccc2Br)c2ccccc2F)cc1
InChIInChI=1S/C22H18BrFO2/c1-26-16-12-10-15(11-13-16)19(17-6-3-5-9-21(17)24)14-22(25)18-7-2-4-8-20(18)23/h2-13,19H,14H2,1H3
InChIKeyOPCCUVQSAVIXSW-UHFFFAOYSA-N
XLogP6.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.29
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
2-[3-(4-methoxyphenoxy)-1-(4-methoxyphenyl)-3-oxopropyl]benzoic acid
CID 11732250
5-[3-(4-bromophenyl)-3-(2-fluorophenyl)propanoyl]-1-methylpyridin-2-one
CID 66669163
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]benzamide
CID 962592
2-bromo-N-[1-(4-methoxyphenyl)propyl]benzamide
CID 51187408
1-(2-fluorophenyl)-2-(4-methoxyphenyl)sulfanylethanone
CID 43218865
3-(4-bromophenyl)-1-(2,5-difluorophenyl)-3-(2-methylphenyl)propan-1-one
CID 67015511
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
CID 177441445
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
(2-bromo-6-fluorophenyl)-(4-methoxyphenyl)methanol
CID 114560429
N-methoxy-3-(4-methoxyphenyl)-3-phenylpropanamide
CID 144913522
3-(4-methoxyphenyl)-3-[5-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]-1H-pyrrol-2-yl]-1-phenylpropan-1-one
CID 102404117

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one (CID 139262381) is 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(C(CC(=O)c2ccccc2Br)c2ccccc2F)cc1.
What is the InChIKey of 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is OPCCUVQSAVIXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFO2/c1-26-16-12-10-15(11-13-16)19(17-6-3-5-9-21(17)24)14-22(25)18-7-2-4-8-20(18)23/h2-13,19H,14H2,1H3.
What are the key properties of 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one?
1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 413.29 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 139262381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).