3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione

C18H16O5 — CID 5225835

IUPAC3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione
SMILESCOc1cccc(C2C(=O)OC(=O)C2c2ccccc2)c1OC
InChIInChI=1S/C18H16O5/c1-21-13-10-6-9-12(16(13)22-2)15-14(17(19)23-18(15)20)11-7-4-3-5-8-11/h3-10,14-15H,1-2H3
InChIKeyJLYAXHWUYMTISX-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.65
Rot. Bonds4

About 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione

3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione (PubChem CID 5225835) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione.

Molecular Properties

Compound Name3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione
PubChem CID5225835
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione
SMILESCOc1cccc(C2C(=O)OC(=O)C2c2ccccc2)c1OC
InChIInChI=1S/C18H16O5/c1-21-13-10-6-9-12(16(13)22-2)15-14(17(19)23-18(15)20)11-7-4-3-5-8-11/h3-10,14-15H,1-2H3
InChIKeyJLYAXHWUYMTISX-UHFFFAOYSA-N
XLogP2.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione?
The IUPAC name of 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione (CID 5225835) is 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione.
What is the SMILES notation for 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione?
The canonical SMILES for 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione is COc1cccc(C2C(=O)OC(=O)C2c2ccccc2)c1OC.
What is the InChIKey of 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione?
The InChIKey is JLYAXHWUYMTISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-13-10-6-9-12(16(13)22-2)15-14(17(19)23-18(15)20)11-7-4-3-5-8-11/h3-10,14-15H,1-2H3.
What are the key properties of 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione?
3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione has a molecular weight of 312.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dimethoxyphenyl)-4-phenyloxolane-2,5-dione is sourced from PubChem (CID 5225835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).