methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate

C21H17BrO3 — CID 102502766

IUPACmethyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate
SMILESCOC(=O)[C@](C=O)(Cc1ccc(Br)cc1)c1cccc2ccccc12
InChIInChI=1S/C21H17BrO3/c1-25-20(24)21(14-23,13-15-9-11-17(22)12-10-15)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,14H,13H2,1H3/t21-/m0/s1
InChIKeyRBHMEKMJIKELDA-NRFANRHFSA-N
MW397.27 g/mol
LogP4.45
Rot. Bonds5

About methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate

methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate (PubChem CID 102502766) has the molecular formula C21H17BrO3 and a molecular weight of 397.27 g/mol. Its IUPAC name is methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate
PubChem CID102502766
Molecular FormulaC21H17BrO3
Molecular Weight397.27 g/mol
Exact Mass396.04
IUPAC Namemethyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate
SMILESCOC(=O)[C@](C=O)(Cc1ccc(Br)cc1)c1cccc2ccccc12
InChIInChI=1S/C21H17BrO3/c1-25-20(24)21(14-23,13-15-9-11-17(22)12-10-15)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,14H,13H2,1H3/t21-/m0/s1
InChIKeyRBHMEKMJIKELDA-NRFANRHFSA-N
XLogP4.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(3-bromophenyl)methyl]-3-oxo-2-phenylpropanoate
CID 102502760
methyl (2R,3E)-2-[(4-bromophenyl)methyl]-3-(diphenylhydrazinylidene)-2-(4-methylphenyl)propanoate
CID 139122692
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
methyl 3-amino-3-naphthalen-1-ylbutanoate
CID 79849227
(2S)-2-(methylamino)-2-naphthalen-1-ylpropanal
CID 88510080
methyl (2R)-3-amino-2-[(4-bromophenyl)methyl]-2-(4-methylphenyl)-3-oxopropanoate
CID 134948255
3-(4-bromophenyl)-2-hydroxy-2-methylpropanal
CID 66037437
2,2-dinaphthalen-1-yl-3-oxobutanedial
CID 140640259
isocyanic acid;methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate
CID 172715255
(2S)-2-amino-2-naphthalen-1-ylpropanal
CID 87513009
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
ethyl 4-amino-2-methyl-2-naphthalen-1-ylbutanoate
CID 117049874

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate?
The IUPAC name of methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate (CID 102502766) is methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate.
What is the SMILES notation for methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate?
The canonical SMILES for methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate is COC(=O)[C@](C=O)(Cc1ccc(Br)cc1)c1cccc2ccccc12.
What is the InChIKey of methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate?
The InChIKey is RBHMEKMJIKELDA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17BrO3/c1-25-20(24)21(14-23,13-15-9-11-17(22)12-10-15)19-8-4-6-16-5-2-3-7-18(16)19/h2-12,14H,13H2,1H3/t21-/m0/s1.
What are the key properties of methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate?
methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate has a molecular weight of 397.27 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(4-bromophenyl)methyl]-2-naphthalen-1-yl-3-oxopropanoate is sourced from PubChem (CID 102502766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).