ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate

C19H21BrO2 — CID 102106663

IUPACethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
SMILESCCOC(=O)[C@@H](c1ccc(Br)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C19H21BrO2/c1-4-22-18(21)17(14-10-12-16(20)13-11-14)19(2,3)15-8-6-5-7-9-15/h5-13,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyMCGMVWUNNSRJKT-QGZVFWFLSA-N
MW361.28 g/mol
LogP5.07
Rot. Bonds5

About ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate

ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate (PubChem CID 102106663) has the molecular formula C19H21BrO2 and a molecular weight of 361.28 g/mol. Its IUPAC name is ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
PubChem CID102106663
Molecular FormulaC19H21BrO2
Molecular Weight361.28 g/mol
Exact Mass360.07
IUPAC Nameethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate
SMILESCCOC(=O)[C@@H](c1ccc(Br)cc1)C(C)(C)c1ccccc1
InChIInChI=1S/C19H21BrO2/c1-4-22-18(21)17(14-10-12-16(20)13-11-14)19(2,3)15-8-6-5-7-9-15/h5-13,17H,4H2,1-3H3/t17-/m1/s1
InChIKeyMCGMVWUNNSRJKT-QGZVFWFLSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498
ethyl 3,3,3-trifluoro-2-phenylpropanoate
CID 10399031
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
ethyl 2-carbonochloridoyl-3-methyl-3-phenylbutanoate
CID 24974939
ethyl (2S)-2-(4-bromophenyl)-2-hydroxyacetate
CID 94376499
ethyl 2-anilino-2-(4-bromophenyl)acetate
CID 60992186
ethyl 2-(4-bromophenyl)butanoate
CID 57082745
ethyl (2S)-2-(4-bromophenyl)-2-fluoroacetate
CID 125041350
ethyl (2R,3S)-2-bromo-3-hydroxy-3-phenylbutanoate
CID 11500207
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
ethyl 2-(4-bromophenyl)-2-ethoxyacetate
CID 12714669

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate?
The IUPAC name of ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate (CID 102106663) is ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate.
What is the SMILES notation for ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate?
The canonical SMILES for ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate is CCOC(=O)[C@@H](c1ccc(Br)cc1)C(C)(C)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate?
The InChIKey is MCGMVWUNNSRJKT-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21BrO2/c1-4-22-18(21)17(14-10-12-16(20)13-11-14)19(2,3)15-8-6-5-7-9-15/h5-13,17H,4H2,1-3H3/t17-/m1/s1.
What are the key properties of ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate?
ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate has a molecular weight of 361.28 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-bromophenyl)-3-methyl-3-phenylbutanoate is sourced from PubChem (CID 102106663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).