2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one

C21H22BrNO3 — CID 118376998

IUPAC2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@@H]2CCCC[C@H]2O)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO3/c22-16-10-8-14(9-11-16)12-23-13-15-4-3-7-19(20(15)21(23)25)26-18-6-2-1-5-17(18)24/h3-4,7-11,17-18,24H,1-2,5-6,12-13H2/t17-,18-/m1/s1
InChIKeyJHHPNRVHODXFEZ-QZTJIDSGSA-N
MW416.32 g/mol
LogP4.29
Rot. Bonds4

About 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one

2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one (PubChem CID 118376998) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
PubChem CID118376998
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Name2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one
SMILESO=C1c2c(cccc2O[C@@H]2CCCC[C@H]2O)CN1Cc1ccc(Br)cc1
InChIInChI=1S/C21H22BrNO3/c22-16-10-8-14(9-11-16)12-23-13-15-4-3-7-19(20(15)21(23)25)26-18-6-2-1-5-17(18)24/h3-4,7-11,17-18,24H,1-2,5-6,12-13H2/t17-,18-/m1/s1
InChIKeyJHHPNRVHODXFEZ-QZTJIDSGSA-N
XLogP4.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one?
The IUPAC name of 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one (CID 118376998) is 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one is O=C1c2c(cccc2O[C@@H]2CCCC[C@H]2O)CN1Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one?
The InChIKey is JHHPNRVHODXFEZ-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H22BrNO3/c22-16-10-8-14(9-11-16)12-23-13-15-4-3-7-19(20(15)21(23)25)26-18-6-2-1-5-17(18)24/h3-4,7-11,17-18,24H,1-2,5-6,12-13H2/t17-,18-/m1/s1.
What are the key properties of 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one?
2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one has a molecular weight of 416.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-7-[(1R,2R)-2-hydroxycyclohexyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 118376998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).