[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate

C28H30O3 — CID 151691333

IUPAC[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate
SMILESCCCCC(CC)(COC(=O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30O3/c1-3-5-20-28(4-2,21-31-27(30)25-14-10-7-11-15-25)26(29)24-18-16-23(17-19-24)22-12-8-6-9-13-22/h6-19H,3-5,20-21H2,1-2H3
InChIKeyRCPVNNULLGEHGH-UHFFFAOYSA-N
MW414.55 g/mol
LogP6.98
Rot. Bonds10

About [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate

[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate (PubChem CID 151691333) has the molecular formula C28H30O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate.

Molecular Properties

Compound Name[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate
PubChem CID151691333
Molecular FormulaC28H30O3
Molecular Weight414.55 g/mol
Exact Mass414.22
IUPAC Name[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate
SMILESCCCCC(CC)(COC(=O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H30O3/c1-3-5-20-28(4-2,21-31-27(30)25-14-10-7-11-15-25)26(29)24-18-16-23(17-19-24)22-12-8-6-9-13-22/h6-19H,3-5,20-21H2,1-2H3
InChIKeyRCPVNNULLGEHGH-UHFFFAOYSA-N
XLogP6.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate with MolForge

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

Launch Full Analysis

Related Compounds

1,1'-biphenyl;butyl benzoate
CID 67401065
(2-hexyl-2-methyldecyl) benzoate
CID 138503847
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
[2-[(4-benzoylbenzoyl)oxymethyl]-2-methylpentyl] 4-benzoylbenzoate
CID 155301055
(111C)butyl benzoate
CID 11994383
2,2-bis(benzoyloxymethyl)heptanedioic acid
CID 69024076
ethyl 4-[4-(4-benzoylphenyl)phenyl]benzoate
CID 59266192
4-phenylphenol;propyl 4-hydroxybenzoate
CID 174901062
(3-hydroxy-2,2-dimethylpentyl) benzoate
CID 23125992
[2-acetyloxy-2-(benzoyloxymethyl)butyl] benzoate
CID 21302052
butyl benzoate;dihydrochloride
CID 141031125
butyl benzoate;methane
CID 174523775

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate?
The IUPAC name of [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate (CID 151691333) is [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate.
What is the SMILES notation for [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate?
The canonical SMILES for [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate is CCCCC(CC)(COC(=O)c1ccccc1)C(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate?
The InChIKey is RCPVNNULLGEHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O3/c1-3-5-20-28(4-2,21-31-27(30)25-14-10-7-11-15-25)26(29)24-18-16-23(17-19-24)22-12-8-6-9-13-22/h6-19H,3-5,20-21H2,1-2H3.
What are the key properties of [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate?
[2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate has a molecular weight of 414.55 g/mol, XLogP of 6.98, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-2-(4-phenylbenzoyl)hexyl] benzoate is sourced from PubChem (CID 151691333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).