2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid

C12H11ClO5 — CID 76914346

IUPAC2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
SMILESCC(Oc1ccc(C=CC(=O)O)cc1Cl)C(=O)O
InChIInChI=1S/C12H11ClO5/c1-7(12(16)17)18-10-4-2-8(6-9(10)13)3-5-11(14)15/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyDZVAJKWJQTYKTA-UHFFFAOYSA-N
MW270.67 g/mol
LogP2.29
Rot. Bonds5

About 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid

2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid (PubChem CID 76914346) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
PubChem CID76914346
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
SMILESCC(Oc1ccc(C=CC(=O)O)cc1Cl)C(=O)O
InChIInChI=1S/C12H11ClO5/c1-7(12(16)17)18-10-4-2-8(6-9(10)13)3-5-11(14)15/h2-7H,1H3,(H,14,15)(H,16,17)
InChIKeyDZVAJKWJQTYKTA-UHFFFAOYSA-N
XLogP2.29
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-chloro-4-[1-(ethylamino)-1-oxopropan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914634
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
3-[3-chloro-4-(1-ethoxy-1-oxobutan-2-yl)oxyphenyl]prop-2-enoic acid
CID 77055262
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
(E)-3-[3-chloro-4-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
2-[3-(2-carboxyethenyl)phenoxy]propanoic acid
CID 76914386
(2S)-2-(4-acetamido-2-chlorophenoxy)propanoic acid
CID 67926622
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid?
The IUPAC name of 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid (CID 76914346) is 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid?
The canonical SMILES for 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid is CC(Oc1ccc(C=CC(=O)O)cc1Cl)C(=O)O.
What is the InChIKey of 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid?
The InChIKey is DZVAJKWJQTYKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c1-7(12(16)17)18-10-4-2-8(6-9(10)13)3-5-11(14)15/h2-7H,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid?
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid has a molecular weight of 270.67 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid is sourced from PubChem (CID 76914346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).