4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one

C17H15BrClNO3 — CID 66890021

IUPAC4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc(OC)c2c(c1Br)CN(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H15BrClNO3/c1-22-13-7-14(23-2)16(18)12-9-20(17(21)15(12)13)8-10-3-5-11(19)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyFNLYNBCLSIZMIU-UHFFFAOYSA-N
MW396.67 g/mol
LogP4.28
Rot. Bonds4

About 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one

4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one (PubChem CID 66890021) has the molecular formula C17H15BrClNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
PubChem CID66890021
Molecular FormulaC17H15BrClNO3
Molecular Weight396.67 g/mol
Exact Mass394.99
IUPAC Name4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one
SMILESCOc1cc(OC)c2c(c1Br)CN(Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C17H15BrClNO3/c1-22-13-7-14(23-2)16(18)12-9-20(17(21)15(12)13)8-10-3-5-11(19)6-4-10/h3-7H,8-9H2,1-2H3
InChIKeyFNLYNBCLSIZMIU-UHFFFAOYSA-N
XLogP4.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one?
The IUPAC name of 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one (CID 66890021) is 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one.
What is the SMILES notation for 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one?
The canonical SMILES for 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one is COc1cc(OC)c2c(c1Br)CN(Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one?
The InChIKey is FNLYNBCLSIZMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO3/c1-22-13-7-14(23-2)16(18)12-9-20(17(21)15(12)13)8-10-3-5-11(19)6-4-10/h3-7H,8-9H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one?
4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one has a molecular weight of 396.67 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-chlorophenyl)methyl]-5,7-dimethoxy-3H-isoindol-1-one is sourced from PubChem (CID 66890021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).