methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate

C18H16BrNO3 — CID 123192401

IUPACmethyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C18H16BrNO3/c1-23-18(22)16(9-12-5-3-2-4-6-12)20-11-13-10-14(19)7-8-15(13)17(20)21/h2-8,10,16H,9,11H2,1H3
InChIKeyVIRKOPDXSYTANM-UHFFFAOYSA-N
MW374.23 g/mol
LogP3.19
Rot. Bonds4

About methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate

methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate (PubChem CID 123192401) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
PubChem CID123192401
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Namemethyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C18H16BrNO3/c1-23-18(22)16(9-12-5-3-2-4-6-12)20-11-13-10-14(19)7-8-15(13)17(20)21/h2-8,10,16H,9,11H2,1H3
InChIKeyVIRKOPDXSYTANM-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688537
2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione
CID 89499678
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
methyl 3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 3440208
methyl (2S)-3-[4-[(4-chlorophenyl)carbamoyloxy]phenyl]-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 1472341
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate (CID 123192401) is methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate?
The InChIKey is VIRKOPDXSYTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-23-18(22)16(9-12-5-3-2-4-6-12)20-11-13-10-14(19)7-8-15(13)17(20)21/h2-8,10,16H,9,11H2,1H3.
What are the key properties of methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate?
methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate has a molecular weight of 374.23 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate is sourced from PubChem (CID 123192401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).