3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid

C15H17ClO5 — CID 117497771

IUPAC3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1c(C=O)cc(Cl)c(C(CC(=O)O)C2CC2)c1OC
InChIInChI=1S/C15H17ClO5/c1-20-14-9(7-17)5-11(16)13(15(14)21-2)10(6-12(18)19)8-3-4-8/h5,7-8,10H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyIAOLOXDIHHCEAW-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.14
Rot. Bonds7

About 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid

3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117497771) has the molecular formula C15H17ClO5 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117497771
Molecular FormulaC15H17ClO5
Molecular Weight312.75 g/mol
Exact Mass312.08
IUPAC Name3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1c(C=O)cc(Cl)c(C(CC(=O)O)C2CC2)c1OC
InChIInChI=1S/C15H17ClO5/c1-20-14-9(7-17)5-11(16)13(15(14)21-2)10(6-12(18)19)8-3-4-8/h5,7-8,10H,3-4,6H2,1-2H3,(H,18,19)
InChIKeyIAOLOXDIHHCEAW-UHFFFAOYSA-N
XLogP3.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.14
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-amino-3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)propanoic acid
CID 117464346
3-(6-chloro-2-methoxy-3-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425288
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-3-cyclopropylpropanoic acid
CID 117454452
3-(3-chloro-2-methoxy-6-methylphenyl)-3-cyclopropylpropanoic acid
CID 117425303
3-(5-chloro-3,4-dimethoxy-2-methylphenyl)-3-cyclopropylpropanoic acid
CID 117481176
3-(2-chloro-3-hydroxy-5,6-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484373
3-cyclopropyl-3-(2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 117373940
3-(4-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429783
3-cyclopropyl-3-(3,4-dimethoxy-2,5-dimethylphenyl)propanoic acid
CID 117446258
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
3-(3-chloro-2,6-difluoro-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117439156

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid (CID 117497771) is 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid is COc1c(C=O)cc(Cl)c(C(CC(=O)O)C2CC2)c1OC.
What is the InChIKey of 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is IAOLOXDIHHCEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO5/c1-20-14-9(7-17)5-11(16)13(15(14)21-2)10(6-12(18)19)8-3-4-8/h5,7-8,10H,3-4,6H2,1-2H3,(H,18,19).
What are the key properties of 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid?
3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4-formyl-2,3-dimethoxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117497771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).