phenyl 2-ethyl-2,3-diphenylhexanoate

C26H28O2 — CID 175011025

IUPACphenyl 2-ethyl-2,3-diphenylhexanoate
SMILESCCCC(c1ccccc1)C(CC)(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O2/c1-3-14-24(21-15-8-5-9-16-21)26(4-2,22-17-10-6-11-18-22)25(27)28-23-19-12-7-13-20-23/h5-13,15-20,24H,3-4,14H2,1-2H3
InChIKeyJTHZNDQSOYSISG-UHFFFAOYSA-N
MW372.51 g/mol
LogP6.52
Rot. Bonds8

About phenyl 2-ethyl-2,3-diphenylhexanoate

phenyl 2-ethyl-2,3-diphenylhexanoate (PubChem CID 175011025) has the molecular formula C26H28O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is phenyl 2-ethyl-2,3-diphenylhexanoate.

Molecular Properties

Compound Namephenyl 2-ethyl-2,3-diphenylhexanoate
PubChem CID175011025
Molecular FormulaC26H28O2
Molecular Weight372.51 g/mol
Exact Mass372.21
IUPAC Namephenyl 2-ethyl-2,3-diphenylhexanoate
SMILESCCCC(c1ccccc1)C(CC)(C(=O)Oc1ccccc1)c1ccccc1
InChIInChI=1S/C26H28O2/c1-3-14-24(21-15-8-5-9-16-21)26(4-2,22-17-10-6-11-18-22)25(27)28-23-19-12-7-13-20-23/h5-13,15-20,24H,3-4,14H2,1-2H3
InChIKeyJTHZNDQSOYSISG-UHFFFAOYSA-N
XLogP6.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.51
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-phenylbutyl]phenyl] 2,2-dimethylpropanoate
CID 73413074
2,2-dicarbamoyl-3-phenylhexaneperoxoic acid
CID 141297307
2-phenoxycarbonylpentanoic acid
CID 54073131
phenyl 2-hydroxypentanoate
CID 141237122
1-O-(aminomethyl) 3-O-phenyl 2,2-diethylpropanedioate
CID 174386142
phenyl 4-hexan-3-ylbenzoate
CID 57201082
phenyl (2R)-2-amino-2-phenylpropanoate
CID 142678159
1-(2,2-dimethylhexan-3-yl)-4-phenoxybenzene;ethane
CID 145059782
phenyl (3S)-3-hydroxyhexanoate
CID 15933496
2-(1,1,2-triphenylhexoxy)acetic acid
CID 175075419
phenyl 2-ethyl-2,3,4,4-tetramethylhexanoate
CID 54311201
phenyl 2-amino-2,2-diphenylacetate
CID 142678162

Frequently Asked Questions

What is the IUPAC name of phenyl 2-ethyl-2,3-diphenylhexanoate?
The IUPAC name of phenyl 2-ethyl-2,3-diphenylhexanoate (CID 175011025) is phenyl 2-ethyl-2,3-diphenylhexanoate.
What is the SMILES notation for phenyl 2-ethyl-2,3-diphenylhexanoate?
The canonical SMILES for phenyl 2-ethyl-2,3-diphenylhexanoate is CCCC(c1ccccc1)C(CC)(C(=O)Oc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl 2-ethyl-2,3-diphenylhexanoate?
The InChIKey is JTHZNDQSOYSISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O2/c1-3-14-24(21-15-8-5-9-16-21)26(4-2,22-17-10-6-11-18-22)25(27)28-23-19-12-7-13-20-23/h5-13,15-20,24H,3-4,14H2,1-2H3.
What are the key properties of phenyl 2-ethyl-2,3-diphenylhexanoate?
phenyl 2-ethyl-2,3-diphenylhexanoate has a molecular weight of 372.51 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-ethyl-2,3-diphenylhexanoate is sourced from PubChem (CID 175011025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).