4-(3-chloro-2-formylphenyl)but-3-enoic acid

C11H9ClO3 — CID 170483467

IUPAC4-(3-chloro-2-formylphenyl)but-3-enoic acid
SMILESO=Cc1c(Cl)cccc1C=CCC(=O)O
InChIInChI=1S/C11H9ClO3/c12-10-5-1-3-8(9(10)7-13)4-2-6-11(14)15/h1-5,7H,6H2,(H,14,15)
InChIKeyWXYFIVMLYWWDBW-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.64
Rot. Bonds4

About 4-(3-chloro-2-formylphenyl)but-3-enoic acid

4-(3-chloro-2-formylphenyl)but-3-enoic acid (PubChem CID 170483467) has the molecular formula C11H9ClO3 and a molecular weight of 224.64 g/mol. Its IUPAC name is 4-(3-chloro-2-formylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-formylphenyl)but-3-enoic acid
PubChem CID170483467
Molecular FormulaC11H9ClO3
Molecular Weight224.64 g/mol
Exact Mass224.02
IUPAC Name4-(3-chloro-2-formylphenyl)but-3-enoic acid
SMILESO=Cc1c(Cl)cccc1C=CCC(=O)O
InChIInChI=1S/C11H9ClO3/c12-10-5-1-3-8(9(10)7-13)4-2-6-11(14)15/h1-5,7H,6H2,(H,14,15)
InChIKeyWXYFIVMLYWWDBW-UHFFFAOYSA-N
XLogP2.64
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-chloro-6-formylphenyl)but-3-enoic acid
CID 170483449
3-(3-chloro-2-formylphenyl)prop-2-enoic acid
CID 169460426
4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
CID 170484079
1,7-bis(2,3-dichlorophenyl)hepta-1,6-dien-4-one
CID 141017477
(E)-4-(2-aminophenyl)but-3-enoic acid
CID 50852404
2-(3-carboxyprop-1-enyl)-6-fluorobenzoic acid
CID 170483799
2-hydroxy-6-(4-oxobut-1-enyl)benzaldehyde
CID 170481716
3-chloro-2-(4-chlorobut-1-enyl)benzaldehyde
CID 170499027
2,6-dichlorobenzaldehyde;ethane
CID 90823593
4-(1H-indol-4-yl)but-3-enoic acid
CID 170483706
(E)-4-(2-pyridin-4-ylphenyl)but-3-enoic acid
CID 19926633
3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
CID 170484118

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-formylphenyl)but-3-enoic acid?
The IUPAC name of 4-(3-chloro-2-formylphenyl)but-3-enoic acid (CID 170483467) is 4-(3-chloro-2-formylphenyl)but-3-enoic acid.
What is the SMILES notation for 4-(3-chloro-2-formylphenyl)but-3-enoic acid?
The canonical SMILES for 4-(3-chloro-2-formylphenyl)but-3-enoic acid is O=Cc1c(Cl)cccc1C=CCC(=O)O.
What is the InChIKey of 4-(3-chloro-2-formylphenyl)but-3-enoic acid?
The InChIKey is WXYFIVMLYWWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO3/c12-10-5-1-3-8(9(10)7-13)4-2-6-11(14)15/h1-5,7H,6H2,(H,14,15).
What are the key properties of 4-(3-chloro-2-formylphenyl)but-3-enoic acid?
4-(3-chloro-2-formylphenyl)but-3-enoic acid has a molecular weight of 224.64 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-formylphenyl)but-3-enoic acid is sourced from PubChem (CID 170483467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).