[5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate

C22H22O4 — CID 163397160

IUPAC[5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2C=CC(=O)C2c2ccc(C)cc2C)cc1
InChIInChI=1S/C22H22O4/c1-14-4-10-19(15(2)12-14)21-17(7-11-20(21)23)13-26-22(24)16-5-8-18(25-3)9-6-16/h4-12,17,21H,13H2,1-3H3
InChIKeyDPBJXEHLZFUGDL-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.01
Rot. Bonds5

About [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate

[5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate (PubChem CID 163397160) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate
PubChem CID163397160
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC2C=CC(=O)C2c2ccc(C)cc2C)cc1
InChIInChI=1S/C22H22O4/c1-14-4-10-19(15(2)12-14)21-17(7-11-20(21)23)13-26-22(24)16-5-8-18(25-3)9-6-16/h4-12,17,21H,13H2,1-3H3
InChIKeyDPBJXEHLZFUGDL-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate?
The IUPAC name of [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate (CID 163397160) is [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OCC2C=CC(=O)C2c2ccc(C)cc2C)cc1.
What is the InChIKey of [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate?
The InChIKey is DPBJXEHLZFUGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-14-4-10-19(15(2)12-14)21-17(7-11-20(21)23)13-26-22(24)16-5-8-18(25-3)9-6-16/h4-12,17,21H,13H2,1-3H3.
What are the key properties of [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate?
[5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate has a molecular weight of 350.41 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dimethylphenyl)-4-oxocyclopent-2-en-1-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 163397160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).