(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one

C22H19Br2NO2 — CID 100817110

IUPAC(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19Br2NO2/c1-27-20-12-4-16(5-13-20)22(26)14-21(15-2-6-17(23)7-3-15)25-19-10-8-18(24)9-11-19/h2-13,21,25H,14H2,1H3/t21-/m0/s1
InChIKeyLMWSUNVLLRTETN-NRFANRHFSA-N
MW489.21 g/mol
LogP6.65
Rot. Bonds7

About (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one

(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one (PubChem CID 100817110) has the molecular formula C22H19Br2NO2 and a molecular weight of 489.21 g/mol. Its IUPAC name is (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
PubChem CID100817110
Molecular FormulaC22H19Br2NO2
Molecular Weight489.21 g/mol
Exact Mass486.98
IUPAC Name(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19Br2NO2/c1-27-20-12-4-16(5-13-20)22(26)14-21(15-2-6-17(23)7-3-15)25-19-10-8-18(24)9-11-19/h2-13,21,25H,14H2,1H3/t21-/m0/s1
InChIKeyLMWSUNVLLRTETN-NRFANRHFSA-N
XLogP6.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.21
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(3R)-1-(4-bromophenyl)-3-(4-methoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 26748265
1-(4-bromophenyl)-3-(3-chloroanilino)-3-(4-methoxyphenyl)propan-1-one
CID 132592454
3-(4-bromoanilino)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)propan-1-one
CID 132593499
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(3S)-1-(4-chlorophenyl)-3-(4-iodoanilino)-3-(4-methoxyphenyl)propan-1-one
CID 100817165
(3R)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222888
(3S)-3-(4-chlorophenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 2222887
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
(3R)-3-(4-chloroanilino)-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 7290250

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one (CID 100817110) is (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)C[C@H](Nc2ccc(Br)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is LMWSUNVLLRTETN-NRFANRHFSA-N. The full InChI is InChI=1S/C22H19Br2NO2/c1-27-20-12-4-16(5-13-20)22(26)14-21(15-2-6-17(23)7-3-15)25-19-10-8-18(24)9-11-19/h2-13,21,25H,14H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one?
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 489.21 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 100817110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).