4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal

C11H10Br2O3 — CID 14431137

IUPAC4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
SMILESCOc1c(Br)cc(Br)cc1C(=O)CCC=O
InChIInChI=1S/C11H10Br2O3/c1-16-11-8(10(15)3-2-4-14)5-7(12)6-9(11)13/h4-6H,2-3H2,1H3
InChIKeySVZGFDPOLCANJG-UHFFFAOYSA-N
MW350.01 g/mol
LogP3.38
Rot. Bonds5

About 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal

4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal (PubChem CID 14431137) has the molecular formula C11H10Br2O3 and a molecular weight of 350.01 g/mol. Its IUPAC name is 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal.

Molecular Properties

Compound Name4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
PubChem CID14431137
Molecular FormulaC11H10Br2O3
Molecular Weight350.01 g/mol
Exact Mass347.90
IUPAC Name4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal
SMILESCOc1c(Br)cc(Br)cc1C(=O)CCC=O
InChIInChI=1S/C11H10Br2O3/c1-16-11-8(10(15)3-2-4-14)5-7(12)6-9(11)13/h4-6H,2-3H2,1H3
InChIKeySVZGFDPOLCANJG-UHFFFAOYSA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.01
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-2-methoxybenzoic acid
CID 643392
4-(3,5-dichloro-2-methoxyphenyl)-4-oxobutanal
CID 14431138
3,5-dibromo-2-methoxybenzamide
CID 28665425
3,5-dibromo-2-methoxy-N,N-dimethylbenzamide
CID 50850191
3,5-dibromo-N-[4-[(3,5-dibromo-2-methoxybenzoyl)amino]phenyl]-2-methoxybenzamide
CID 5142163
2-bromo-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82630845
3,5-dibromo-2-methoxybenzaldehyde
CID 1494335
3-(3-bromo-5-fluoro-4-methoxyphenyl)propanal
CID 117406402
1-(3-bromo-5-chloro-2-methoxyphenyl)propan-1-one
CID 82630867
2-amino-1-(3-bromo-2-methoxy-5-methylphenyl)ethanone
CID 82623539
3-(3-bromo-2,5-dimethoxyphenyl)propanal
CID 117434967
2-amino-1-(5-bromo-2-methoxy-3-propan-2-ylphenyl)ethanone
CID 117461159

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal?
The IUPAC name of 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal (CID 14431137) is 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal.
What is the SMILES notation for 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal?
The canonical SMILES for 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal is COc1c(Br)cc(Br)cc1C(=O)CCC=O.
What is the InChIKey of 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal?
The InChIKey is SVZGFDPOLCANJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O3/c1-16-11-8(10(15)3-2-4-14)5-7(12)6-9(11)13/h4-6H,2-3H2,1H3.
What are the key properties of 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal?
4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal has a molecular weight of 350.01 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dibromo-2-methoxyphenyl)-4-oxobutanal is sourced from PubChem (CID 14431137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).