[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate

C24H22O5 — CID 23993413

IUPAC[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C24H22O5/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24(26)29-15-22(25)21-13-12-20(27-2)14-23(21)28-3/h4-14H,15H2,1-3H3
InChIKeySBIFXWVNWKLCIU-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.72
Rot. Bonds7

About [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate (PubChem CID 23993413) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate.

Molecular Properties

Compound Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
PubChem CID23993413
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(OC)c1
InChIInChI=1S/C24H22O5/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24(26)29-15-22(25)21-13-12-20(27-2)14-23(21)28-3/h4-14H,15H2,1-3H3
InChIKeySBIFXWVNWKLCIU-UHFFFAOYSA-N
XLogP4.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133589
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-phenylbenzoate
CID 2520644
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 2605537
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833977
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864763
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501210
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657144
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-butoxy-3-methoxybenzoate
CID 42970701
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-methylbenzoate
CID 2604638
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502361
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738579

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate?
The IUPAC name of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate (CID 23993413) is [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate.
What is the SMILES notation for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate?
The canonical SMILES for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate is COc1ccc(C(=O)COC(=O)c2ccc(-c3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate?
The InChIKey is SBIFXWVNWKLCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-16-4-6-17(7-5-16)18-8-10-19(11-9-18)24(26)29-15-22(25)21-13-12-20(27-2)14-23(21)28-3/h4-14H,15H2,1-3H3.
What are the key properties of [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate?
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate has a molecular weight of 390.44 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 4-(4-methylphenyl)benzoate is sourced from PubChem (CID 23993413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).