3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane

C13H12Cl2O4 — CID 175140517

IUPAC3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane
SMILESC1CO1.CC=C(C=O)c1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H8Cl2O3.C2H4O/c1-2-6(5-14)10-8(12)3-7(11(15)16)4-9(10)13;1-2-3-1/h2-5H,1H3,(H,15,16);1-2H2
InChIKeyWUMXOGNEFGLLTO-UHFFFAOYSA-N
MW303.14 g/mol
LogP3.31
Rot. Bonds3

About 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane

3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane (PubChem CID 175140517) has the molecular formula C13H12Cl2O4 and a molecular weight of 303.14 g/mol. Its IUPAC name is 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane.

Molecular Properties

Compound Name3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane
PubChem CID175140517
Molecular FormulaC13H12Cl2O4
Molecular Weight303.14 g/mol
Exact Mass302.01
IUPAC Name3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane
SMILESC1CO1.CC=C(C=O)c1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C11H8Cl2O3.C2H4O/c1-2-6(5-14)10-8(12)3-7(11(15)16)4-9(10)13;1-2-3-1/h2-5H,1H3,(H,15,16);1-2H2
InChIKeyWUMXOGNEFGLLTO-UHFFFAOYSA-N
XLogP3.31
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.14
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane?
The IUPAC name of 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane (CID 175140517) is 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane.
What is the SMILES notation for 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane?
The canonical SMILES for 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane is C1CO1.CC=C(C=O)c1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane?
The InChIKey is WUMXOGNEFGLLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O3.C2H4O/c1-2-6(5-14)10-8(12)3-7(11(15)16)4-9(10)13;1-2-3-1/h2-5H,1H3,(H,15,16);1-2H2.
What are the key properties of 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane?
3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane has a molecular weight of 303.14 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1-oxobut-2-en-2-yl)benzoic acid;oxirane is sourced from PubChem (CID 175140517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).