3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene

C26H27Br3O9 — CID 158403015

IUPAC3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(OC)c1.COc1cc(C=O)cc(Br)c1O.COc1cc(C=O)cc(Br)c1OC
InChIInChI=1S/C9H11BrO3.C9H9BrO3.C8H7BrO3/c1-11-6-4-7(10)9(13-3)8(5-6)12-2;1-12-8-4-6(5-11)3-7(10)9(8)13-2;1-12-7-3-5(4-10)2-6(9)8(7)11/h4-5H,1-3H3;3-5H,1-2H3;2-4,11H,1H3
InChIKeyGYIJBLDEDGYLLU-UHFFFAOYSA-N
MW723.21 g/mol
LogP6.73
Rot. Bonds8

About 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene

3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene (PubChem CID 158403015) has the molecular formula C26H27Br3O9 and a molecular weight of 723.21 g/mol. Its IUPAC name is 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene.

Molecular Properties

Compound Name3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
PubChem CID158403015
Molecular FormulaC26H27Br3O9
Molecular Weight723.21 g/mol
Exact Mass719.92
IUPAC Name3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene
SMILESCOc1cc(Br)c(OC)c(OC)c1.COc1cc(C=O)cc(Br)c1O.COc1cc(C=O)cc(Br)c1OC
InChIInChI=1S/C9H11BrO3.C9H9BrO3.C8H7BrO3/c1-11-6-4-7(10)9(13-3)8(5-6)12-2;1-12-8-4-6(5-11)3-7(10)9(8)13-2;1-12-7-3-5(4-10)2-6(9)8(7)11/h4-5H,1-3H3;3-5H,1-2H3;2-4,11H,1H3
InChIKeyGYIJBLDEDGYLLU-UHFFFAOYSA-N
XLogP6.73
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.21
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enal
CID 79331501
ethane;3,4,5-trimethoxybenzaldehyde
CID 143400832
3-bromo-4-hydroxy-5-(trifluoromethoxy)benzaldehyde
CID 162531262
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
3,5-dibromo-4-(4-methoxyphenoxy)benzaldehyde
CID 86660065
2-hydroxy-3,5-dimethoxybenzaldehyde
CID 7172046
3-bromo-5-butoxy-4-hydroxybenzaldehyde
CID 102132609
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoic acid
CID 735789
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
CID 60886226
3-bromo-4-methoxy-5-sulfanylbenzaldehyde
CID 59243969
1-bromo-5-fluoro-2,3-dimethoxybenzene;2-bromo-4-fluoro-6-methoxyphenol;deuterio(fluoro)methane
CID 159278518

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene?
The IUPAC name of 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene (CID 158403015) is 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene.
What is the SMILES notation for 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene?
The canonical SMILES for 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene is COc1cc(Br)c(OC)c(OC)c1.COc1cc(C=O)cc(Br)c1O.COc1cc(C=O)cc(Br)c1OC.
What is the InChIKey of 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene?
The InChIKey is GYIJBLDEDGYLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3.C9H9BrO3.C8H7BrO3/c1-11-6-4-7(10)9(13-3)8(5-6)12-2;1-12-8-4-6(5-11)3-7(10)9(8)13-2;1-12-7-3-5(4-10)2-6(9)8(7)11/h4-5H,1-3H3;3-5H,1-2H3;2-4,11H,1H3.
What are the key properties of 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene?
3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene has a molecular weight of 723.21 g/mol, XLogP of 6.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dimethoxybenzaldehyde;3-bromo-4-hydroxy-5-methoxybenzaldehyde;1-bromo-2,3,5-trimethoxybenzene is sourced from PubChem (CID 158403015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).