(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate

C18H17BrClNO3 — CID 7104191

IUPAC(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]CCc1ccc(Cl)cc1)C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H17BrClNO3/c19-14-5-3-13(4-6-14)17(22)11-16(18(23)24)21-10-9-12-1-7-15(20)8-2-12/h1-8,16,21H,9-11H2,(H,23,24)/t16-/m0/s1
InChIKeyCSFCWINMHMGAEX-INIZCTEOSA-N
MW410.70 g/mol
LogP1.60
Rot. Bonds8

About (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate

(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate (PubChem CID 7104191) has the molecular formula C18H17BrClNO3 and a molecular weight of 410.70 g/mol. Its IUPAC name is (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate
PubChem CID7104191
Molecular FormulaC18H17BrClNO3
Molecular Weight410.70 g/mol
Exact Mass409.01
IUPAC Name(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate
SMILESO=C(C[C@H]([NH2+]CCc1ccc(Cl)cc1)C(=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C18H17BrClNO3/c19-14-5-3-13(4-6-14)17(22)11-16(18(23)24)21-10-9-12-1-7-15(20)8-2-12/h1-8,16,21H,9-11H2,(H,23,24)/t16-/m0/s1
InChIKeyCSFCWINMHMGAEX-INIZCTEOSA-N
XLogP1.60
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.70
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-(4-bromophenyl)-2-[(4-methoxyphenyl)methylazaniumyl]-4-oxobutanoate
CID 7021289
(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
(3R)-1-(4-bromophenyl)-4,4,4-trichloro-3-hydroxybutan-1-one
CID 766976
(2R)-4-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-4-oxobutanoate
CID 7104134
(2S)-4-(4-methylphenyl)-4-oxo-2-(pyridin-3-ylmethylazaniumyl)butanoate
CID 7308029
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
CID 134357964
4-bromo-N-[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 2118904
1-[4-[3-(4-bromophenyl)propyl]phenyl]propan-1-one
CID 4244816
(3S)-1-(4-bromophenyl)-3-methylhexane-1,5-dione
CID 51567159
(2S)-2-[(4-chlorophenyl)methylamino]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 679892
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoate
CID 6987093
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate?
The IUPAC name of (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate (CID 7104191) is (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate?
The canonical SMILES for (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate is O=C(C[C@H]([NH2+]CCc1ccc(Cl)cc1)C(=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate?
The InChIKey is CSFCWINMHMGAEX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17BrClNO3/c19-14-5-3-13(4-6-14)17(22)11-16(18(23)24)21-10-9-12-1-7-15(20)8-2-12/h1-8,16,21H,9-11H2,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate?
(2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate has a molecular weight of 410.70 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromophenyl)-2-[2-(4-chlorophenyl)ethylazaniumyl]-4-oxobutanoate is sourced from PubChem (CID 7104191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).