3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde

C12H15BrO4 — CID 60886226

IUPAC3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
SMILESCCC(O)COc1c(Br)cc(C=O)cc1OC
InChIInChI=1S/C12H15BrO4/c1-3-9(15)7-17-12-10(13)4-8(6-14)5-11(12)16-2/h4-6,9,15H,3,7H2,1-2H3
InChIKeyYVVIGALXQYFCKG-UHFFFAOYSA-N
MW303.15 g/mol
LogP2.42
Rot. Bonds6

About 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde

3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde (PubChem CID 60886226) has the molecular formula C12H15BrO4 and a molecular weight of 303.15 g/mol. Its IUPAC name is 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
PubChem CID60886226
Molecular FormulaC12H15BrO4
Molecular Weight303.15 g/mol
Exact Mass302.02
IUPAC Name3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde
SMILESCCC(O)COc1c(Br)cc(C=O)cc1OC
InChIInChI=1S/C12H15BrO4/c1-3-9(15)7-17-12-10(13)4-8(6-14)5-11(12)16-2/h4-6,9,15H,3,7H2,1-2H3
InChIKeyYVVIGALXQYFCKG-UHFFFAOYSA-N
XLogP2.42
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.15
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(3-ethoxy-2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 63931761
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
3-bromo-4-(2-bromoethoxy)-5-methoxybenzaldehyde
CID 22999184
2-(2-bromo-4-formyl-6-methoxyphenoxy)butanoic acid
CID 64661147
2-(2-bromo-4-formyl-6-methoxyphenoxy)propanoic acid
CID 4763755
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 43622439
3-bromo-5-methoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700117
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
3,5-dibromo-4-(2-hydroxy-3,3-dimethylbutoxy)benzaldehyde
CID 114265273
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
3-bromo-4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-5-methoxybenzaldehyde
CID 61484196
3-bromo-4-[(4-bromo-2-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 43622448

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde?
The IUPAC name of 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde (CID 60886226) is 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde.
What is the SMILES notation for 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde?
The canonical SMILES for 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde is CCC(O)COc1c(Br)cc(C=O)cc1OC.
What is the InChIKey of 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde?
The InChIKey is YVVIGALXQYFCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO4/c1-3-9(15)7-17-12-10(13)4-8(6-14)5-11(12)16-2/h4-6,9,15H,3,7H2,1-2H3.
What are the key properties of 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde?
3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde has a molecular weight of 303.15 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(2-hydroxybutoxy)-5-methoxybenzaldehyde is sourced from PubChem (CID 60886226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).