methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate

C20H21BrO3 — CID 54453895

IUPACmethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrO3/c1-24-20(23)17(9-5-8-15-6-3-2-4-7-15)14-19(22)16-10-12-18(21)13-11-16/h2-4,6-7,10-13,17H,5,8-9,14H2,1H3
InChIKeyWWVIUZYBYDIKSW-UHFFFAOYSA-N
MW389.29 g/mol
LogP4.83
Rot. Bonds8

About methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate

methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate (PubChem CID 54453895) has the molecular formula C20H21BrO3 and a molecular weight of 389.29 g/mol. Its IUPAC name is methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
PubChem CID54453895
Molecular FormulaC20H21BrO3
Molecular Weight389.29 g/mol
Exact Mass388.07
IUPAC Namemethyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate
SMILESCOC(=O)C(CCCc1ccccc1)CC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H21BrO3/c1-24-20(23)17(9-5-8-15-6-3-2-4-7-15)14-19(22)16-10-12-18(21)13-11-16/h2-4,6-7,10-13,17H,5,8-9,14H2,1H3
InChIKeyWWVIUZYBYDIKSW-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[4-(4-bromophenyl)phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 15859124
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
2-[2-[4-[(4-methylbenzoyl)amino]phenyl]-2-oxoethyl]-5-phenylpentanoic acid
CID 22992514
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl 2-(1-bromoethyl)-5-phenylpentanoate
CID 175234788
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
4-bromo-N-[(2S,4S)-1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 59064549
4-bromo-N-[1-hydroxy-4-(hydroxycarbamoyl)-7-phenylheptan-2-yl]-N-methylbenzamide
CID 20590871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate?
The IUPAC name of methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate (CID 54453895) is methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate.
What is the SMILES notation for methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate?
The canonical SMILES for methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate is COC(=O)C(CCCc1ccccc1)CC(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate?
The InChIKey is WWVIUZYBYDIKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrO3/c1-24-20(23)17(9-5-8-15-6-3-2-4-7-15)14-19(22)16-10-12-18(21)13-11-16/h2-4,6-7,10-13,17H,5,8-9,14H2,1H3.
What are the key properties of methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate?
methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate has a molecular weight of 389.29 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-bromophenyl)-2-oxoethyl]-5-phenylpentanoate is sourced from PubChem (CID 54453895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).