2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid

C12H11ClO3 — CID 170482363

IUPAC2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
SMILESO=CCC=Cc1ccc(CC(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClO3/c13-11-7-9(3-1-2-6-14)4-5-10(11)8-12(15)16/h1,3-7H,2,8H2,(H,15,16)
InChIKeyWSKLAWJABZZAPR-UHFFFAOYSA-N
MW238.67 g/mol
LogP2.57
Rot. Bonds5

About 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid

2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid (PubChem CID 170482363) has the molecular formula C12H11ClO3 and a molecular weight of 238.67 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
PubChem CID170482363
Molecular FormulaC12H11ClO3
Molecular Weight238.67 g/mol
Exact Mass238.04
IUPAC Name2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid
SMILESO=CCC=Cc1ccc(CC(=O)O)c(Cl)c1
InChIInChI=1S/C12H11ClO3/c13-11-7-9(3-1-2-6-14)4-5-10(11)8-12(15)16/h1,3-7H,2,8H2,(H,15,16)
InChIKeyWSKLAWJABZZAPR-UHFFFAOYSA-N
XLogP2.57
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 52.57
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-(4-acetyl-3-chlorophenyl)but-3-enal
CID 170482150
4-(3-chloro-4-methoxyphenyl)but-3-enal
CID 91126209
3-chloro-5-(4-oxobut-1-enyl)pyridine-2-carboxylic acid
CID 170482249
4-[3-fluoro-4-(hydroxymethyl)phenyl]but-3-enal
CID 170481758
2-[4-(4-oxobut-1-enyl)thiophen-2-yl]acetic acid
CID 170481695
2-[5-(3-amino-3-oxoprop-1-enyl)-2-chlorophenyl]acetic acid
CID 169482209
2-(4-acetyl-2-chlorophenyl)acetic acid
CID 23106770
2-[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]acetic acid
CID 134622770
2-[2-chloro-4-(2,5-dichlorophenyl)phenyl]acetic acid
CID 176516194
4-(4-acetyl-3-hydroxyphenyl)but-3-enal
CID 170482122
2-hydroxy-5-(4-oxobut-1-enyl)benzamide
CID 170482288
2-hydroxy-5-(4-oxobut-1-enyl)benzaldehyde
CID 170481700

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid?
The IUPAC name of 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid (CID 170482363) is 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid?
The canonical SMILES for 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid is O=CCC=Cc1ccc(CC(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid?
The InChIKey is WSKLAWJABZZAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO3/c13-11-7-9(3-1-2-6-14)4-5-10(11)8-12(15)16/h1,3-7H,2,8H2,(H,15,16).
What are the key properties of 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid?
2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid has a molecular weight of 238.67 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-oxobut-1-enyl)phenyl]acetic acid is sourced from PubChem (CID 170482363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).