[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate

C23H28O4 — CID 140733854

IUPAC[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2c(C)cc(C)cc2CC(=O)OCC)cc1
InChIInChI=1S/C23H28O4/c1-5-7-8-18-9-11-19(12-10-18)23(25)27-22-17(4)13-16(3)14-20(22)15-21(24)26-6-2/h9-14H,5-8,15H2,1-4H3
InChIKeyYVYOQZQNXIIRJL-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.97
Rot. Bonds8

About [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate

[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate (PubChem CID 140733854) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
PubChem CID140733854
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Name[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2c(C)cc(C)cc2CC(=O)OCC)cc1
InChIInChI=1S/C23H28O4/c1-5-7-8-18-9-11-19(12-10-18)23(25)27-22-17(4)13-16(3)14-20(22)15-21(24)26-6-2/h9-14H,5-8,15H2,1-4H3
InChIKeyYVYOQZQNXIIRJL-UHFFFAOYSA-N
XLogP4.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate?
The IUPAC name of [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate (CID 140733854) is [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate.
What is the SMILES notation for [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate?
The canonical SMILES for [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2c(C)cc(C)cc2CC(=O)OCC)cc1.
What is the InChIKey of [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate?
The InChIKey is YVYOQZQNXIIRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-5-7-8-18-9-11-19(12-10-18)23(25)27-22-17(4)13-16(3)14-20(22)15-21(24)26-6-2/h9-14H,5-8,15H2,1-4H3.
What are the key properties of [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate?
[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate has a molecular weight of 368.47 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate is sourced from PubChem (CID 140733854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).