1-phenylbutan-2-yl 2-phenylacetate

C18H20O2 — CID 86053968

IUPAC1-phenylbutan-2-yl 2-phenylacetate
SMILESCCC(Cc1ccccc1)OC(=O)Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-2-17(13-15-9-5-3-6-10-15)20-18(19)14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyUMPXVUGWRTVIQL-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.79
Rot. Bonds6

About 1-phenylbutan-2-yl 2-phenylacetate

1-phenylbutan-2-yl 2-phenylacetate (PubChem CID 86053968) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-phenylbutan-2-yl 2-phenylacetate.

Molecular Properties

Compound Name1-phenylbutan-2-yl 2-phenylacetate
PubChem CID86053968
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name1-phenylbutan-2-yl 2-phenylacetate
SMILESCCC(Cc1ccccc1)OC(=O)Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-2-17(13-15-9-5-3-6-10-15)20-18(19)14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyUMPXVUGWRTVIQL-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-phenylbutan-2-yl 2-phenylacetate 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
(2S)-2-(2-phenylacetyl)oxybutanoic acid
CID 124585457
1-phenylpropyl 2-phenylacetate
CID 59360641
ethyl 3-phenyl-2-(2-phenylacetyl)oxypropanoate
CID 134972816
oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-bromoethyl 2-phenylacetate
CID 22386448
1,3-dihydroxypropan-2-yl 2-(4-benzylphenyl)acetate
CID 56950597
1-(furan-2-yl)ethyl 2-phenylacetate
CID 14353399
1-(4-methoxyphenyl)propan-2-yl 2-phenylacetate
CID 86053966
1-phenylbutan-2-yl hydrogen sulfite
CID 150538575
1-bromopropan-2-yl 2-phenylacetate
CID 102297805
1-(dimethylamino)ethyl 2-phenylacetate
CID 88661320

Frequently Asked Questions

What is the IUPAC name of 1-phenylbutan-2-yl 2-phenylacetate?
The IUPAC name of 1-phenylbutan-2-yl 2-phenylacetate (CID 86053968) is 1-phenylbutan-2-yl 2-phenylacetate.
What is the SMILES notation for 1-phenylbutan-2-yl 2-phenylacetate?
The canonical SMILES for 1-phenylbutan-2-yl 2-phenylacetate is CCC(Cc1ccccc1)OC(=O)Cc1ccccc1.
What is the InChIKey of 1-phenylbutan-2-yl 2-phenylacetate?
The InChIKey is UMPXVUGWRTVIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-17(13-15-9-5-3-6-10-15)20-18(19)14-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3.
What are the key properties of 1-phenylbutan-2-yl 2-phenylacetate?
1-phenylbutan-2-yl 2-phenylacetate has a molecular weight of 268.36 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylbutan-2-yl 2-phenylacetate is sourced from PubChem (CID 86053968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).