5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid

C11H9ClO4 — CID 22095550

IUPAC5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClO4/c1-6(2)11(15)16-9-4-3-7(12)5-8(9)10(13)14/h3-5H,1H2,2H3,(H,13,14)
InChIKeyWXCWOWGPGFRKIN-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.52
Rot. Bonds3

About 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid

5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid (PubChem CID 22095550) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
PubChem CID22095550
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
SMILESC=C(C)C(=O)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C11H9ClO4/c1-6(2)11(15)16-9-4-3-7(12)5-8(9)10(13)14/h3-5H,1H2,2H3,(H,13,14)
InChIKeyWXCWOWGPGFRKIN-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-2-(2-oxopropoxy)benzoic acid
CID 9118654
[3,7-dichloro-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406918
5-chloro-2-[2-(2,4-dichlorophenoxy)propanoyloxy]benzoic acid
CID 54855091
[7-chloro-3-hydroxy-4-(2-methylprop-2-enoyloxy)naphthalen-1-yl] 2-methylprop-2-enoate
CID 163406978
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
2-(4-bromo-2-chlorophenoxy)-5-chlorobenzoic acid
CID 63459250
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
CID 54854829
2-acetyl-5-chlorobenzoic acid
CID 11229391
3-hydroxy-4-(2-methylprop-2-enoyloxy)benzoic acid
CID 139746465
2-amino-3-(2-methylprop-2-enoyloxy)benzoic acid
CID 23083813
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
5-chloro-2-ethoxybenzoic acid;tungsten
CID 58176486

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid?
The IUPAC name of 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid (CID 22095550) is 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid is C=C(C)C(=O)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid?
The InChIKey is WXCWOWGPGFRKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-6(2)11(15)16-9-4-3-7(12)5-8(9)10(13)14/h3-5H,1H2,2H3,(H,13,14).
What are the key properties of 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid?
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid has a molecular weight of 240.64 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid is sourced from PubChem (CID 22095550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).