4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate

C22H17BrNO3- — CID 2196865

IUPAC4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
SMILESO=C([O-])c1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO3/c23-18-10-6-15(7-11-18)20(14-21(25)16-4-2-1-3-5-16)24-19-12-8-17(9-13-19)22(26)27/h1-13,20,24H,14H2,(H,26,27)/p-1/t20-/m0/s1
InChIKeyLWSZCNMWARBYMX-FQEVSTJZSA-M
MW423.29 g/mol
LogP4.24
Rot. Bonds7

About 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate

4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate (PubChem CID 2196865) has the molecular formula C22H17BrNO3- and a molecular weight of 423.29 g/mol. Its IUPAC name is 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate.

Molecular Properties

Compound Name4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
PubChem CID2196865
Molecular FormulaC22H17BrNO3-
Molecular Weight423.29 g/mol
Exact Mass422.04
IUPAC Name4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
SMILESO=C([O-])c1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H18BrNO3/c23-18-10-6-15(7-11-18)20(14-21(25)16-4-2-1-3-5-16)24-19-12-8-17(9-13-19)22(26)27/h1-13,20,24H,14H2,(H,26,27)/p-1/t20-/m0/s1
InChIKeyLWSZCNMWARBYMX-FQEVSTJZSA-M
XLogP4.24
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
(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
1,3-diphenyl-3-(4-propan-2-ylanilino)propan-1-one
CID 154717560
4-[[1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]amino]benzoic acid
CID 46209615
3-(4-methylanilino)-1,3-diphenylpropan-1-one;hydrochloride
CID 2933530
3-(4-methylanilino)-1,3-bis(4-methylphenyl)propan-1-one
CID 132593466
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate?
The IUPAC name of 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate (CID 2196865) is 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate.
What is the SMILES notation for 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate?
The canonical SMILES for 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate is O=C([O-])c1ccc(N[C@@H](CC(=O)c2ccccc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate?
The InChIKey is LWSZCNMWARBYMX-FQEVSTJZSA-M. The full InChI is InChI=1S/C22H18BrNO3/c23-18-10-6-15(7-11-18)20(14-21(25)16-4-2-1-3-5-16)24-19-12-8-17(9-13-19)22(26)27/h1-13,20,24H,14H2,(H,26,27)/p-1/t20-/m0/s1.
What are the key properties of 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate?
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate has a molecular weight of 423.29 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate is sourced from PubChem (CID 2196865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).