benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate

C20H18O4 — CID 166449217

IUPACbenzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate
SMILESC=C1COC(=O)C(C(=O)OCc2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C20H18O4/c1-15-12-20(18(21)23-13-15,17-10-6-3-7-11-17)19(22)24-14-16-8-4-2-5-9-16/h2-11H,1,12-14H2
InChIKeyPAPMXSLZTMNTDL-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.17
Rot. Bonds4

About benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate

benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate (PubChem CID 166449217) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate
PubChem CID166449217
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namebenzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate
SMILESC=C1COC(=O)C(C(=O)OCc2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C20H18O4/c1-15-12-20(18(21)23-13-15,17-10-6-3-7-11-17)19(22)24-14-16-8-4-2-5-9-16/h2-11H,1,12-14H2
InChIKeyPAPMXSLZTMNTDL-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate?
The IUPAC name of benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate (CID 166449217) is benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate.
What is the SMILES notation for benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate?
The canonical SMILES for benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate is C=C1COC(=O)C(C(=O)OCc2ccccc2)(c2ccccc2)C1.
What is the InChIKey of benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate?
The InChIKey is PAPMXSLZTMNTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-15-12-20(18(21)23-13-15,17-10-6-3-7-11-17)19(22)24-14-16-8-4-2-5-9-16/h2-11H,1,12-14H2.
What are the key properties of benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate?
benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methylidene-2-oxo-3-phenyloxane-3-carboxylate is sourced from PubChem (CID 166449217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).