3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal

C12H15ClO4 — CID 117400418

IUPAC3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
SMILESCOc1cc(C(C)CC=O)c(O)c(Cl)c1OC
InChIInChI=1S/C12H15ClO4/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h5-7,15H,4H2,1-3H3
InChIKeyDFPICYNVUGFDID-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.76
Rot. Bonds5

About 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal

3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal (PubChem CID 117400418) has the molecular formula C12H15ClO4 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
PubChem CID117400418
Molecular FormulaC12H15ClO4
Molecular Weight258.70 g/mol
Exact Mass258.07
IUPAC Name3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal
SMILESCOc1cc(C(C)CC=O)c(O)c(Cl)c1OC
InChIInChI=1S/C12H15ClO4/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h5-7,15H,4H2,1-3H3
InChIKeyDFPICYNVUGFDID-UHFFFAOYSA-N
XLogP2.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.76
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-(3-bromo-2-hydroxy-4,5-dimethoxyphenyl)butanal
CID 117487905
3-(5-chloro-3-fluoro-2-hydroxy-4-methoxyphenyl)butanal
CID 117369112
3-(4-hydroxy-5-methoxy-2,3-dimethylphenyl)butanal
CID 117318153
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)butanal
CID 117354146
3-[5-(fluoromethyl)-2,3-dimethoxyphenyl]butanal
CID 117353378
3-(5-ethyl-2-hydroxy-3-methoxyphenyl)butanal
CID 117318165
3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]butanal
CID 117389143
2-amino-2-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)acetic acid
CID 117408925
3-(2-hydroxy-3-methoxyphenyl)butanal
CID 83830642
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
3-(3-chloro-2-methoxy-4-methylphenyl)butanal
CID 117326011
3-(2-chloro-4-hydroxy-3-methoxy-6-methylphenyl)butanal
CID 117358740

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal?
The IUPAC name of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal (CID 117400418) is 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal.
What is the SMILES notation for 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal?
The canonical SMILES for 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal is COc1cc(C(C)CC=O)c(O)c(Cl)c1OC.
What is the InChIKey of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal?
The InChIKey is DFPICYNVUGFDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClO4/c1-7(4-5-14)8-6-9(16-2)12(17-3)10(13)11(8)15/h5-7,15H,4H2,1-3H3.
What are the key properties of 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal?
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal has a molecular weight of 258.70 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)butanal is sourced from PubChem (CID 117400418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).