(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate

C19H14O4 — CID 88949471

IUPAC(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate
SMILESO=C1CC(COC(=O)c2c3ccccc3cc3ccccc23)O1
InChIInChI=1S/C19H14O4/c20-17-10-14(23-17)11-22-19(21)18-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)18/h1-9,14H,10-11H2
InChIKeyDFDMHKRHUWIVSB-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.47
Rot. Bonds3

About (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate

(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate (PubChem CID 88949471) has the molecular formula C19H14O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate.

Molecular Properties

Compound Name(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate
PubChem CID88949471
Molecular FormulaC19H14O4
Molecular Weight306.32 g/mol
Exact Mass306.09
IUPAC Name(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate
SMILESO=C1CC(COC(=O)c2c3ccccc3cc3ccccc23)O1
InChIInChI=1S/C19H14O4/c20-17-10-14(23-17)11-22-19(21)18-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)18/h1-9,14H,10-11H2
InChIKeyDFDMHKRHUWIVSB-UHFFFAOYSA-N
XLogP3.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate?
The IUPAC name of (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate (CID 88949471) is (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate.
What is the SMILES notation for (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate?
The canonical SMILES for (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate is O=C1CC(COC(=O)c2c3ccccc3cc3ccccc23)O1.
What is the InChIKey of (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate?
The InChIKey is DFDMHKRHUWIVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O4/c20-17-10-14(23-17)11-22-19(21)18-15-7-3-1-5-12(15)9-13-6-2-4-8-16(13)18/h1-9,14H,10-11H2.
What are the key properties of (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate?
(4-oxooxetan-2-yl)methyl anthracene-9-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxooxetan-2-yl)methyl anthracene-9-carboxylate is sourced from PubChem (CID 88949471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).