5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde

C11H13ClO4 — CID 117363625

IUPAC5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Cl)c(CCO)c1OC
InChIInChI=1S/C11H13ClO4/c1-15-10-7(6-14)5-9(12)8(3-4-13)11(10)16-2/h5-6,13H,3-4H2,1-2H3
InChIKeyHHZBHFJQHRLUHZ-UHFFFAOYSA-N
MW244.67 g/mol
LogP1.70
Rot. Bonds5

About 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde

5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde (PubChem CID 117363625) has the molecular formula C11H13ClO4 and a molecular weight of 244.67 g/mol. Its IUPAC name is 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde.

Molecular Properties

Compound Name5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
PubChem CID117363625
Molecular FormulaC11H13ClO4
Molecular Weight244.67 g/mol
Exact Mass244.05
IUPAC Name5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde
SMILESCOc1c(C=O)cc(Cl)c(CCO)c1OC
InChIInChI=1S/C11H13ClO4/c1-15-10-7(6-14)5-9(12)8(3-4-13)11(10)16-2/h5-6,13H,3-4H2,1-2H3
InChIKeyHHZBHFJQHRLUHZ-UHFFFAOYSA-N
XLogP1.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.67
LogP ≤ 51.70
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

5-chloro-2,3-dimethoxy-4-[(methoxyamino)methyl]benzaldehyde
CID 117403358
4-(2-aminopropyl)-5-chloro-2,3-dimethoxybenzaldehyde
CID 117397772
3-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
5-chloro-3-fluoro-2,4-dimethoxybenzaldehyde
CID 84684172
2-(2-chloro-6-methoxy-3,5-dimethylphenyl)ethanol
CID 117306109
3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117497771
2-(6-bromo-4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117487778
5-chloro-3-fluoro-2-hydroxy-4-methoxybenzaldehyde
CID 84778086
4-(aminomethyl)-5-bromo-2,3-dimethoxybenzaldehyde
CID 84713721
2-(3-chloro-2-methoxy-6-methylphenyl)ethanol
CID 117289652
2,3-dimethoxy-4,5-dimethylbenzaldehyde
CID 66545575
6-chloro-4-(hydroxymethyl)-2,3-dimethoxybenzaldehyde
CID 84693990

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde?
The IUPAC name of 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde (CID 117363625) is 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde.
What is the SMILES notation for 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde?
The canonical SMILES for 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde is COc1c(C=O)cc(Cl)c(CCO)c1OC.
What is the InChIKey of 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde?
The InChIKey is HHZBHFJQHRLUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO4/c1-15-10-7(6-14)5-9(12)8(3-4-13)11(10)16-2/h5-6,13H,3-4H2,1-2H3.
What are the key properties of 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde?
5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde has a molecular weight of 244.67 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-hydroxyethyl)-2,3-dimethoxybenzaldehyde is sourced from PubChem (CID 117363625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).