1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione

C28H28Br3NO6 — CID 160888133

IUPAC1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(CBr)c(OC)cc1CBr.COc1cc(CN2C(=O)c3ccccc3C2=O)c(OC)cc1CBr
InChIInChI=1S/C18H16BrNO4.C10H12Br2O2/c1-23-15-8-12(16(24-2)7-11(15)9-19)10-20-17(21)13-5-3-4-6-14(13)18(20)22;1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-8H,9-10H2,1-2H3;3-4H,5-6H2,1-2H3
InChIKeySNXHYGRZQSMPBQ-UHFFFAOYSA-N
MW714.24 g/mol
LogP6.89
Rot. Bonds9

About 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione

1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione (PubChem CID 160888133) has the molecular formula C28H28Br3NO6 and a molecular weight of 714.24 g/mol. Its IUPAC name is 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
PubChem CID160888133
Molecular FormulaC28H28Br3NO6
Molecular Weight714.24 g/mol
Exact Mass710.95
IUPAC Name1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione
SMILESCOc1cc(CBr)c(OC)cc1CBr.COc1cc(CN2C(=O)c3ccccc3C2=O)c(OC)cc1CBr
InChIInChI=1S/C18H16BrNO4.C10H12Br2O2/c1-23-15-8-12(16(24-2)7-11(15)9-19)10-20-17(21)13-5-3-4-6-14(13)18(20)22;1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-8H,9-10H2,1-2H3;3-4H,5-6H2,1-2H3
InChIKeySNXHYGRZQSMPBQ-UHFFFAOYSA-N
XLogP6.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.24
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-bromo-5-(hydroxymethyl)-4-methoxyphenyl]methyl]isoindole-1,3-dione
CID 58245694
2-[(2-bromo-3,4-dimethoxyphenyl)methyl]isoindole-1,3-dione
CID 47061601
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
2-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]isoindole-1,3-dione
CID 162236502
2-[[5-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dimethylphenyl]methyl]isoindole-1,3-dione
CID 5094148
N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]benzenesulfonamide
CID 1298364
2-benzyl-5,6-dimethoxyisoindole-1,3-dione
CID 91665603
2-[(4-bromo-2,5-dimethoxyphenyl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42988070
2-[[2-[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]phenyl]methyl]isoindole-1,3-dione
CID 139959099
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]methyl]isoindole-1,3-dione
CID 9234059
2-[4-(4-bromo-2-methoxyphenoxy)butyl]isoindole-1,3-dione
CID 155920686

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione (CID 160888133) is 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione is COc1cc(CBr)c(OC)cc1CBr.COc1cc(CN2C(=O)c3ccccc3C2=O)c(OC)cc1CBr.
What is the InChIKey of 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione?
The InChIKey is SNXHYGRZQSMPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4.C10H12Br2O2/c1-23-15-8-12(16(24-2)7-11(15)9-19)10-20-17(21)13-5-3-4-6-14(13)18(20)22;1-13-9-3-8(6-12)10(14-2)4-7(9)5-11/h3-8H,9-10H2,1-2H3;3-4H,5-6H2,1-2H3.
What are the key properties of 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione?
1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione has a molecular weight of 714.24 g/mol, XLogP of 6.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(bromomethyl)-2,5-dimethoxybenzene;2-[[4-(bromomethyl)-2,5-dimethoxyphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 160888133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).