(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione

C11H7ClO4 — CID 5406862

IUPAC(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione
SMILESO=C1OC/C(=C(/O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C11H7ClO4/c12-7-3-1-6(2-4-7)9(13)8-5-16-11(15)10(8)14/h1-4,13H,5H2/b9-8-
InChIKeyLIBVQRVEIHDXBG-HJWRWDBZSA-N
MW238.63 g/mol
LogP1.74
Rot. Bonds1

About (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione

(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione (PubChem CID 5406862) has the molecular formula C11H7ClO4 and a molecular weight of 238.63 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione
PubChem CID5406862
Molecular FormulaC11H7ClO4
Molecular Weight238.63 g/mol
Exact Mass238.00
IUPAC Name(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione
SMILESO=C1OC/C(=C(/O)c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C11H7ClO4/c12-7-3-1-6(2-4-7)9(13)8-5-16-11(15)10(8)14/h1-4,13H,5H2/b9-8-
InChIKeyLIBVQRVEIHDXBG-HJWRWDBZSA-N
XLogP1.74
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione with MolForge

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Related Compounds

(2Z)-4-(4-chlorophenyl)-2-hydroxy-4-oxobut-2-enoic acid
CID 5333427
methyl (Z)-4-(4-chloro-3-methylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 10824875
4-acetyl-5-(4-chlorophenyl)-3-hydroxy-2(5H)-furanone
CID 4548102
methyl (Z)-4-(3-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate
CID 10681538
5-(4-Chlorophenyl)oxolane-2,3,4-trione
CID 44384097
methyl (2Z)-4-(4-chlorophenyl)-2-hydroxy-4-oxobut-2-enoate
CID 5494082
4-(4-Chlorophenyl)-2-hydroxytetronic acid
CID 54711228
4-benzoyl-5-(4-chlorophenyl)-3-hydroxy-2(5H)-furanone
CID 6620813
Cyto7B11
CID 2055326
5-(4-Chlorophenyl)furan-2,3-dione
CID 3675968
2-Furanacetic acid, 2,3-dihydro-5-(4-chlorophenyl)-2-hydroxy-3-oxo-, methyl ester
CID 3077178
1-(4-Chlorophenyl)-6-hydroxy-5,6-dioxohexa-1,3-dien-1-olate
CID 54675834

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione (CID 5406862) is (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione is O=C1OC/C(=C(/O)c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione?
The InChIKey is LIBVQRVEIHDXBG-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H7ClO4/c12-7-3-1-6(2-4-7)9(13)8-5-16-11(15)10(8)14/h1-4,13H,5H2/b9-8-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione?
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione has a molecular weight of 238.63 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]oxolane-2,3-dione is sourced from PubChem (CID 5406862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).