methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate

C19H16BrNO4 — CID 150058150

IUPACmethyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
SMILESCOC(=O)[C@](C)(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16BrNO4/c1-19(18(24)25-2,11-12-7-9-13(20)10-8-12)21-16(22)14-5-3-4-6-15(14)17(21)23/h3-10H,11H2,1-2H3/t19-/m0/s1
InChIKeyDMSVHFDHMZFSQF-IBGZPJMESA-N
MW402.24 g/mol
LogP3.22
Rot. Bonds4

About methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate

methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate (PubChem CID 150058150) has the molecular formula C19H16BrNO4 and a molecular weight of 402.24 g/mol. Its IUPAC name is methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
PubChem CID150058150
Molecular FormulaC19H16BrNO4
Molecular Weight402.24 g/mol
Exact Mass401.03
IUPAC Namemethyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate
SMILESCOC(=O)[C@](C)(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16BrNO4/c1-19(18(24)25-2,11-12-7-9-13(20)10-8-12)21-16(22)14-5-3-4-6-15(14)17(21)23/h3-10H,11H2,1-2H3/t19-/m0/s1
InChIKeyDMSVHFDHMZFSQF-IBGZPJMESA-N
XLogP3.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-3-(1,3-dioxoisoindol-2-yl)propanoic acid
CID 50877552
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 156189784
Cyclohexyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 1216656
2-(4-bromophenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 2901609
Methyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoate
CID 229738
Methyl (s)-2-(1,3-dioxoisoindolin-2-yl)-3-phenylpropanoate
CID 7000135
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl (5-bromo-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetate
CID 698673
2-(4-bromophenyl)-2-oxoethyl 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-4-methylpentanoate
CID 2900223
2-(4-bromophenyl)-2-oxoethyl 6-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)hexanoate
CID 1726564
Ethyl 2-(1,3-dioxoisoindol-2-yl)-2-fluoro-2-phenylacetate
CID 10381776
Methyl 2-(1,3-dioxoisoindol-2-yl)-4-fluoro-4-phenylbutanoate
CID 102201806

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate (CID 150058150) is methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate is COC(=O)[C@](C)(Cc1ccc(Br)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate?
The InChIKey is DMSVHFDHMZFSQF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H16BrNO4/c1-19(18(24)25-2,11-12-7-9-13(20)10-8-12)21-16(22)14-5-3-4-6-15(14)17(21)23/h3-10H,11H2,1-2H3/t19-/m0/s1.
What are the key properties of methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate?
methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate has a molecular weight of 402.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)-2-methylpropanoate is sourced from PubChem (CID 150058150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).