ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate

C10H7ClO5 — CID 87837928

IUPACethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate
SMILESC=COC(=O)C(C(=C)Cl)C1=CC(=O)OC1=O
InChIInChI=1S/C10H7ClO5/c1-3-15-10(14)8(5(2)11)6-4-7(12)16-9(6)13/h3-4,8H,1-2H2
InChIKeyXJEMLGPKJPFNKV-UHFFFAOYSA-N
MW242.61 g/mol
LogP1.05
Rot. Bonds4

About ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate

ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate (PubChem CID 87837928) has the molecular formula C10H7ClO5 and a molecular weight of 242.61 g/mol. Its IUPAC name is ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate.

Molecular Properties

Compound Nameethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate
PubChem CID87837928
Molecular FormulaC10H7ClO5
Molecular Weight242.61 g/mol
Exact Mass242.00
IUPAC Nameethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate
SMILESC=COC(=O)C(C(=C)Cl)C1=CC(=O)OC1=O
InChIInChI=1S/C10H7ClO5/c1-3-15-10(14)8(5(2)11)6-4-7(12)16-9(6)13/h3-4,8H,1-2H2
InChIKeyXJEMLGPKJPFNKV-UHFFFAOYSA-N
XLogP1.05
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate?
The IUPAC name of ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate (CID 87837928) is ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate.
What is the SMILES notation for ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate?
The canonical SMILES for ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate is C=COC(=O)C(C(=C)Cl)C1=CC(=O)OC1=O.
What is the InChIKey of ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate?
The InChIKey is XJEMLGPKJPFNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5/c1-3-15-10(14)8(5(2)11)6-4-7(12)16-9(6)13/h3-4,8H,1-2H2.
What are the key properties of ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate?
ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate has a molecular weight of 242.61 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl 3-chloro-2-(2,5-dioxofuran-3-yl)but-3-enoate is sourced from PubChem (CID 87837928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).