methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate

C19H14O5 — CID 5678

IUPACmethyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,14H,1H3
InChIKeyJOFTYVPERBCMPJ-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.48
Rot. Bonds3

About methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate

methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate (PubChem CID 5678) has the molecular formula C19H14O5 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate
PubChem CID5678
Molecular FormulaC19H14O5
Molecular Weight322.32 g/mol
Exact Mass322.08
IUPAC Namemethyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate
SMILESCOC(=O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,14H,1H3
InChIKeyJOFTYVPERBCMPJ-UHFFFAOYSA-N
XLogP2.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate?
The IUPAC name of methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate (CID 5678) is methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate.
What is the SMILES notation for methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate?
The canonical SMILES for methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate is COC(=O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate?
The InChIKey is JOFTYVPERBCMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O5/c1-23-18(21)15(13-10-6-3-7-11-13)17-16(20)14(19(22)24-17)12-8-4-2-5-9-12/h2-11,14H,1H3.
What are the key properties of methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate?
methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate has a molecular weight of 322.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dioxo-4-phenyloxolan-2-ylidene)-2-phenylacetate is sourced from PubChem (CID 5678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).