[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

C22H24O3 — CID 16540884

IUPAC[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24O3/c1-16(25-20(23)15-10-17-8-6-5-7-9-17)21(24)18-11-13-19(14-12-18)22(2,3)4/h5-16H,1-4H3/b15-10+
InChIKeyLLVPIDPJRJAEHK-XNTDXEJSSA-N
MW336.43 g/mol
LogP4.81
Rot. Bonds5

About [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate

[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (PubChem CID 16540884) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
PubChem CID16540884
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H24O3/c1-16(25-20(23)15-10-17-8-6-5-7-9-17)21(24)18-11-13-19(14-12-18)22(2,3)4/h5-16H,1-4H3/b15-10+
InChIKeyLLVPIDPJRJAEHK-XNTDXEJSSA-N
XLogP4.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate 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

[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355525
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874227
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 7860673
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793984
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7550215
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187437
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7229356
[(2R)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 7875194
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 3-(2,4-dichlorophenyl)prop-2-enoate
CID 3460107
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
3-methylbutan-2-yl (E)-3-phenylprop-2-enoate
CID 166681148
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate (CID 16540884) is [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is CC(OC(=O)/C=C/c1ccccc1)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is LLVPIDPJRJAEHK-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H24O3/c1-16(25-20(23)15-10-17-8-6-5-7-9-17)21(24)18-11-13-19(14-12-18)22(2,3)4/h5-16H,1-4H3/b15-10+.
What are the key properties of [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate?
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 336.43 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 16540884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).