methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate

C19H15ClO4 — CID 102503525

IUPACmethyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C/C(=C(/Cl)c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C19H15ClO4/c1-23-18(21)14-9-7-12(8-10-14)16-11-15(19(22)24-16)17(20)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/b17-15-
InChIKeyMOLXOWKOMAZTGL-ICFOKQHNSA-N
MW342.78 g/mol
LogP4.11
Rot. Bonds3

About methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate

methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate (PubChem CID 102503525) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate
PubChem CID102503525
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Namemethyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C2C/C(=C(/Cl)c3ccccc3)C(=O)O2)cc1
InChIInChI=1S/C19H15ClO4/c1-23-18(21)14-9-7-12(8-10-14)16-11-15(19(22)24-16)17(20)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/b17-15-
InChIKeyMOLXOWKOMAZTGL-ICFOKQHNSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(2R,6S)-6-(4-methoxycarbonylphenyl)-4-phenyloxan-2-yl]benzoate
CID 42604041
methyl 4-(2-benzoyl-5-oxo-3-phenylcyclohexyl)benzoate
CID 102526827
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
methyl 4-[(2R)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]benzoate
CID 121301339
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl benzoate;trichloromethyl carbonochloridate
CID 175918966
methyl 4-[[5-(4-fluorophenyl)-2-oxo-1,3-oxazolidin-3-yl]methyl]benzoate
CID 57487855
dioxolan-4-amine;methyl benzoate
CID 87476629
anisole;methyl 4-methoxybenzoate
CID 158093995
5-phenyloxolane-2,3-dione
CID 14450727
methyl benzoate azide
CID 161139797

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate?
The IUPAC name of methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate (CID 102503525) is methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate?
The canonical SMILES for methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate is COC(=O)c1ccc(C2C/C(=C(/Cl)c3ccccc3)C(=O)O2)cc1.
What is the InChIKey of methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate?
The InChIKey is MOLXOWKOMAZTGL-ICFOKQHNSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-23-18(21)14-9-7-12(8-10-14)16-11-15(19(22)24-16)17(20)13-5-3-2-4-6-13/h2-10,16H,11H2,1H3/b17-15-.
What are the key properties of methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate?
methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate has a molecular weight of 342.78 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4Z)-4-[chloro(phenyl)methylidene]-5-oxooxolan-2-yl]benzoate is sourced from PubChem (CID 102503525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).