3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one

C23H21BrFNO3 — CID 132592241

IUPAC3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H21BrFNO3/c1-28-22-12-5-16(13-23(22)29-2)21(27)14-20(15-3-6-17(24)7-4-15)26-19-10-8-18(25)9-11-19/h3-13,20,26H,14H2,1-2H3
InChIKeyNJEOUXDFPXBBAU-UHFFFAOYSA-N
MW458.33 g/mol
LogP6.03
Rot. Bonds8

About 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one

3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one (PubChem CID 132592241) has the molecular formula C23H21BrFNO3 and a molecular weight of 458.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
PubChem CID132592241
Molecular FormulaC23H21BrFNO3
Molecular Weight458.33 g/mol
Exact Mass457.07
IUPAC Name3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
SMILESCOc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2ccc(Br)cc2)cc1OC
InChIInChI=1S/C23H21BrFNO3/c1-28-22-12-5-16(13-23(22)29-2)21(27)14-20(15-3-6-17(24)7-4-15)26-19-10-8-18(25)9-11-19/h3-13,20,26H,14H2,1-2H3
InChIKeyNJEOUXDFPXBBAU-UHFFFAOYSA-N
XLogP6.03
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.33
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592243
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132592385
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-ethylanilino)propan-1-one
CID 132592463
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
CID 17384476
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one (CID 132592241) is 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one is COc1ccc(C(=O)CC(Nc2ccc(F)cc2)c2ccc(Br)cc2)cc1OC.
What is the InChIKey of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one?
The InChIKey is NJEOUXDFPXBBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFNO3/c1-28-22-12-5-16(13-23(22)29-2)21(27)14-20(15-3-6-17(24)7-4-15)26-19-10-8-18(25)9-11-19/h3-13,20,26H,14H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one?
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one has a molecular weight of 458.33 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one is sourced from PubChem (CID 132592241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).