1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate

C21H26O2 — CID 59776169

IUPAC1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate
SMILESCCC(C)(C)c1ccc(CC(=O)OC(C)c2ccccc2)cc1
InChIInChI=1S/C21H26O2/c1-5-21(3,4)19-13-11-17(12-14-19)15-20(22)23-16(2)18-9-7-6-8-10-18/h6-14,16H,5,15H2,1-4H3
InChIKeyMFMREBNKKCJCAR-UHFFFAOYSA-N
MW310.44 g/mol
LogP5.22
Rot. Bonds6

About 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate

1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate (PubChem CID 59776169) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate.

Molecular Properties

Compound Name1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate
PubChem CID59776169
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate
SMILESCCC(C)(C)c1ccc(CC(=O)OC(C)c2ccccc2)cc1
InChIInChI=1S/C21H26O2/c1-5-21(3,4)19-13-11-17(12-14-19)15-20(22)23-16(2)18-9-7-6-8-10-18/h6-14,16H,5,15H2,1-4H3
InChIKeyMFMREBNKKCJCAR-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate 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

[(1S)-1-phenylethyl] 2-phenylacetate
CID 70824875
ethanol;1-phenylethyl propanoate
CID 175279617
1-[4-(2-methylbutan-2-yl)phenyl]-2-phenylethanone
CID 66258775
methane;1-phenylethyl butanoate
CID 175131064
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
1-phenylbutan-2-yl 2-phenylacetate
CID 86053968
1-phenylpropyl 2-phenylacetate
CID 59360641
1-(furan-2-yl)ethyl 2-phenylacetate
CID 14353399
benzhydryl 2-[4-[(2-methylpropan-2-yl)oxy]phenyl]acetate
CID 20570647
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate?
The IUPAC name of 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate (CID 59776169) is 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate.
What is the SMILES notation for 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate?
The canonical SMILES for 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate is CCC(C)(C)c1ccc(CC(=O)OC(C)c2ccccc2)cc1.
What is the InChIKey of 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate?
The InChIKey is MFMREBNKKCJCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2/c1-5-21(3,4)19-13-11-17(12-14-19)15-20(22)23-16(2)18-9-7-6-8-10-18/h6-14,16H,5,15H2,1-4H3.
What are the key properties of 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate?
1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate has a molecular weight of 310.44 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-[4-(2-methylbutan-2-yl)phenyl]acetate is sourced from PubChem (CID 59776169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).