[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate

C23H28O2 — CID 15838342

IUPAC[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate
SMILESC/C(=C\OC(=O)CCc1ccccc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28O2/c1-18(16-20-10-13-21(14-11-20)23(2,3)4)17-25-22(24)15-12-19-8-6-5-7-9-19/h5-11,13-14,17H,12,15-16H2,1-4H3/b18-17+
InChIKeyCXEUWABEWISOBM-ISLYRVAYSA-N
MW336.48 g/mol
LogP5.61
Rot. Bonds6

About [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate

[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate (PubChem CID 15838342) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate
PubChem CID15838342
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate
SMILESC/C(=C\OC(=O)CCc1ccccc1)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C23H28O2/c1-18(16-20-10-13-21(14-11-20)23(2,3)4)17-25-22(24)15-12-19-8-6-5-7-9-19/h5-11,13-14,17H,12,15-16H2,1-4H3/b18-17+
InChIKeyCXEUWABEWISOBM-ISLYRVAYSA-N
XLogP5.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-(4-tert-butylphenyl)-5-phenylpentan-3-one
CID 71658450
1-tert-butyl-4-(3-methoxy-2-methylprop-2-enyl)benzene
CID 67159636
bis[(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-1-enyl] butanedioate
CID 70223360
butyl [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] carbonate
CID 70143823
ethenyl 2-(4-tert-butylphenyl)acetate
CID 141004101
N-benzyl-3-(4-tert-butylphenyl)-2-methylprop-1-en-1-amine
CID 69219667
[(E)-2-methylundec-1-enyl] 2-phenylacetate
CID 70223383
4-phenyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 62115398
1-tert-butyl-4-(2-methylpent-2-enyl)benzene
CID 57230599
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
[(Z)-2-methylbut-2-enyl]benzene
CID 59870366
[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enoxy]-ethenyl-dimethylsilane
CID 54324109

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate?
The IUPAC name of [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate (CID 15838342) is [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate.
What is the SMILES notation for [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate?
The canonical SMILES for [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate is C/C(=C\OC(=O)CCc1ccccc1)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate?
The InChIKey is CXEUWABEWISOBM-ISLYRVAYSA-N. The full InChI is InChI=1S/C23H28O2/c1-18(16-20-10-13-21(14-11-20)23(2,3)4)17-25-22(24)15-12-19-8-6-5-7-9-19/h5-11,13-14,17H,12,15-16H2,1-4H3/b18-17+.
What are the key properties of [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate?
[(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate has a molecular weight of 336.48 g/mol, XLogP of 5.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-tert-butylphenyl)-2-methylprop-1-enyl] 3-phenylpropanoate is sourced from PubChem (CID 15838342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).