methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate

C20H21BrO3 — CID 68861696

IUPACmethyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1ccc(C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C20H21BrO3/c1-20(2,21)19(23)16-11-9-15(10-12-16)17(13-18(22)24-3)14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3
InChIKeyHQSKHRWQHTZJDE-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.74
Rot. Bonds6

About methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate

methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate (PubChem CID 68861696) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
PubChem CID68861696
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Namemethyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
SMILESCOC(=O)CC(c1ccccc1)c1ccc(C(=O)C(C)(C)Br)cc1
InChIInChI=1S/C20H21BrO3/c1-20(2,21)19(23)16-11-9-15(10-12-16)17(13-18(22)24-3)14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3
InChIKeyHQSKHRWQHTZJDE-UHFFFAOYSA-N
XLogP4.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl 3-(4-iodophenyl)-3-phenylpropanoate
CID 23729956
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
methyl 3-(3,5-difluorophenyl)-3-phenylpropanoate
CID 175534287
methyl (3S)-4-benzoyl-5-oxo-3,5-diphenylpentanoate
CID 134842570
methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
CID 76752029
methyl 3-[(4-tert-butylbenzoyl)amino]-3-phenylpropanoate
CID 46637564
ethyl 3-(3-methoxy-3-oxo-1-phenylpropyl)benzoate
CID 101466485
methyl 3-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
CID 164888029
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate?
The IUPAC name of methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate (CID 68861696) is methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate.
What is the SMILES notation for methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate?
The canonical SMILES for methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate is COC(=O)CC(c1ccccc1)c1ccc(C(=O)C(C)(C)Br)cc1.
What is the InChIKey of methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate?
The InChIKey is HQSKHRWQHTZJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-20(2,21)19(23)16-11-9-15(10-12-16)17(13-18(22)24-3)14-7-5-4-6-8-14/h4-12,17H,13H2,1-3H3.
What are the key properties of methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate?
methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate has a molecular weight of 389.29 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate is sourced from PubChem (CID 68861696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).