tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate

C23H24O3 — CID 141348637

IUPACtert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCc1ccc(C(=O)C=Cc2cccc(C=CC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C23H24O3/c1-17-8-12-20(13-9-17)21(24)14-10-18-6-5-7-19(16-18)11-15-22(25)26-23(2,3)4/h5-16H,1-4H3
InChIKeyWHVKACYMDBMYCC-UHFFFAOYSA-N
MW348.44 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate

tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate (PubChem CID 141348637) has the molecular formula C23H24O3 and a molecular weight of 348.44 g/mol. Its IUPAC name is tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
PubChem CID141348637
Molecular FormulaC23H24O3
Molecular Weight348.44 g/mol
Exact Mass348.17
IUPAC Nametert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate
SMILESCc1ccc(C(=O)C=Cc2cccc(C=CC(=O)OC(C)(C)C)c2)cc1
InChIInChI=1S/C23H24O3/c1-17-8-12-20(13-9-17)21(24)14-10-18-6-5-7-19(16-18)11-15-22(25)26-23(2,3)4/h5-16H,1-4H3
InChIKeyWHVKACYMDBMYCC-UHFFFAOYSA-N
XLogP5.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-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

tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
[3-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 6267120
(E)-3-(3-bromophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 6282407
[4-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 3-phenylprop-2-enoate
CID 4105954
3-[3-[3-oxo-3-(4-phenylphenyl)prop-1-enyl]phenyl]-1-(4-phenylphenyl)prop-2-en-1-one
CID 3939138
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(3-carbamoyloxyphenyl)prop-2-enoate
CID 142907046
[3-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 6267234
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742
tert-butyl (E)-3-[4-(4-methylphenyl)sulfinylphenyl]prop-2-enoate
CID 102146153
2-hydroxypropan-2-yl (E)-3-(4-methylphenyl)prop-2-enoate
CID 141366675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate (CID 141348637) is tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate is Cc1ccc(C(=O)C=Cc2cccc(C=CC(=O)OC(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
The InChIKey is WHVKACYMDBMYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O3/c1-17-8-12-20(13-9-17)21(24)14-10-18-6-5-7-19(16-18)11-15-22(25)26-23(2,3)4/h5-16H,1-4H3.
What are the key properties of tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate?
tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate has a molecular weight of 348.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoate is sourced from PubChem (CID 141348637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).