2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one

C21H26BrNO2Si — CID 90167047

IUPAC2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1C(=O)N(Cc1ccc(Br)cc1)C2
InChIInChI=1S/C21H26BrNO2Si/c1-21(2,3)26(4,5)25-18-8-6-7-16-14-23(20(24)19(16)18)13-15-9-11-17(22)12-10-15/h6-12H,13-14H2,1-5H3
InChIKeyUVCMOJUGLFIFOR-UHFFFAOYSA-N
MW432.43 g/mol
LogP5.99
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one

2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one (PubChem CID 90167047) has the molecular formula C21H26BrNO2Si and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
PubChem CID90167047
Molecular FormulaC21H26BrNO2Si
Molecular Weight432.43 g/mol
Exact Mass431.09
IUPAC Name2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one
SMILESCC(C)(C)[Si](C)(C)Oc1cccc2c1C(=O)N(Cc1ccc(Br)cc1)C2
InChIInChI=1S/C21H26BrNO2Si/c1-21(2,3)26(4,5)25-18-8-6-7-16-14-23(20(24)19(16)18)13-15-9-11-17(22)12-10-15/h6-12H,13-14H2,1-5H3
InChIKeyUVCMOJUGLFIFOR-UHFFFAOYSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.43
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 118376998
7-methoxy-2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166796
7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 70327949
2-[(4-bromophenyl)methyl]-4-[2-fluoro-4-(trifluoromethoxy)phenoxy]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90167126
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 118377538
5-bromo-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoindol-1-one
CID 11560384
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[(4-pyrazol-1-ylphenyl)methyl]-3H-isoindol-1-one
CID 90167273
2-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-7-(2-pyrrolidin-1-ylethoxy)-3H-isoindol-1-one
CID 90166945
5-(bromomethyl)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-3H-isoindol-1-one
CID 46838796
2-[(6-chloro-3-pyridinyl)methyl]-7-[(2S)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
CID 131992735
7-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90166943
7-[(1S,2S)-2-hydroxycyclopentyl]oxy-2-[[4-(3-methylpyrazol-1-yl)phenyl]methyl]-3H-isoindol-1-one
CID 90167271

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one (CID 90167047) is 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one is CC(C)(C)[Si](C)(C)Oc1cccc2c1C(=O)N(Cc1ccc(Br)cc1)C2.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one?
The InChIKey is UVCMOJUGLFIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO2Si/c1-21(2,3)26(4,5)25-18-8-6-7-16-14-23(20(24)19(16)18)13-15-9-11-17(22)12-10-15/h6-12H,13-14H2,1-5H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one?
2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one has a molecular weight of 432.43 g/mol, XLogP of 5.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-7-[tert-butyl(dimethyl)silyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 90167047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).