1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole

C24H24BrNO2 — CID 22744972

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole
SMILESCOc1ccc(CN2Cc3ccccc3C2Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C24H24BrNO2/c1-27-21-10-7-17(8-11-21)15-26-16-18-5-3-4-6-22(18)23(26)14-19-13-20(25)9-12-24(19)28-2/h3-13,23H,14-16H2,1-2H3
InChIKeyQCHBOWGHMIMPCW-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.77
Rot. Bonds6

About 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole

1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole (PubChem CID 22744972) has the molecular formula C24H24BrNO2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole
PubChem CID22744972
Molecular FormulaC24H24BrNO2
Molecular Weight438.37 g/mol
Exact Mass437.10
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole
SMILESCOc1ccc(CN2Cc3ccccc3C2Cc2cc(Br)ccc2OC)cc1
InChIInChI=1S/C24H24BrNO2/c1-27-21-10-7-17(8-11-21)15-26-16-18-5-3-4-6-22(18)23(26)14-19-13-20(25)9-12-24(19)28-2/h3-13,23H,14-16H2,1-2H3
InChIKeyQCHBOWGHMIMPCW-UHFFFAOYSA-N
XLogP5.77
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
[6-methoxy-2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545430
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
1-[(4-methoxyphenyl)methyl]-2-propyl-3,4-dihydro-1H-isoquinoline
CID 71396455
(5-bromo-2-methoxyphenyl)methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]azanium
CID 6594947
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
1-[(4-bromophenyl)methyl]-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 1222780
1-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-3,4-dihydro-2H-quinoline
CID 63458182
[1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(5-bromo-2-methoxyphenyl)ethyl]hydrazine
CID 105224760
(1S)-2-[(4-methoxyphenyl)methyl]-1-[(E)-prop-1-enyl]-3,4-dihydro-1H-isoquinoline
CID 102483415
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
1-[(5-bromo-2-methoxyphenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine
CID 4085464

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole (CID 22744972) is 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole is COc1ccc(CN2Cc3ccccc3C2Cc2cc(Br)ccc2OC)cc1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole?
The InChIKey is QCHBOWGHMIMPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO2/c1-27-21-10-7-17(8-11-21)15-26-16-18-5-3-4-6-22(18)23(26)14-19-13-20(25)9-12-24(19)28-2/h3-13,23H,14-16H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole?
1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole has a molecular weight of 438.37 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]-2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole is sourced from PubChem (CID 22744972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).