2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione

C20H17ClO3 — CID 11461961

IUPAC2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione
SMILESCCC1(C[C@]2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1
InChIKeyPMAAYIYCDXGUAP-HXUWFJFHSA-N
MW340.81 g/mol
LogP4.43
Rot. Bonds4

About 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione

2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione (PubChem CID 11461961) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione.

Molecular Properties

Compound Name2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione
PubChem CID11461961
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Name2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione
SMILESCCC1(C[C@]2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1
InChIKeyPMAAYIYCDXGUAP-HXUWFJFHSA-N
XLogP4.43
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione?
The IUPAC name of 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione (CID 11461961) is 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione.
What is the SMILES notation for 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione?
The canonical SMILES for 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione is CCC1(C[C@]2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione?
The InChIKey is PMAAYIYCDXGUAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-2-19(17(22)15-8-3-4-9-16(15)18(19)23)11-20(12-24-20)13-6-5-7-14(21)10-13/h3-10H,2,11-12H2,1H3/t20-/m1/s1.
What are the key properties of 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione?
2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione has a molecular weight of 340.81 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(3-chlorophenyl)oxiran-2-yl]methyl]-2-ethylindene-1,3-dione is sourced from PubChem (CID 11461961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).