ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate

C20H18O4 — CID 135016562

IUPACethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H18O4/c1-2-24-19(23)20(13-17(21)14-8-4-3-5-9-14)12-15-10-6-7-11-16(15)18(20)22/h3-11H,2,12-13H2,1H3/t20-/m1/s1
InChIKeyJQLQYHLAROZGAR-HXUWFJFHSA-N
MW322.36 g/mol
LogP3.25
Rot. Bonds5

About ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate

ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate (PubChem CID 135016562) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
PubChem CID135016562
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Nameethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@]1(CC(=O)c2ccccc2)Cc2ccccc2C1=O
InChIInChI=1S/C20H18O4/c1-2-24-19(23)20(13-17(21)14-8-4-3-5-9-14)12-15-10-6-7-11-16(15)18(20)22/h3-11H,2,12-13H2,1H3/t20-/m1/s1
InChIKeyJQLQYHLAROZGAR-HXUWFJFHSA-N
XLogP3.25
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate?
The IUPAC name of ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate (CID 135016562) is ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate is CCOC(=O)[C@@]1(CC(=O)c2ccccc2)Cc2ccccc2C1=O.
What is the InChIKey of ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate?
The InChIKey is JQLQYHLAROZGAR-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18O4/c1-2-24-19(23)20(13-17(21)14-8-4-3-5-9-14)12-15-10-6-7-11-16(15)18(20)22/h3-11H,2,12-13H2,1H3/t20-/m1/s1.
What are the key properties of ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate?
ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-oxo-2-phenacyl-1H-indene-2-carboxylate is sourced from PubChem (CID 135016562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).