[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate

C26H26O2 — CID 101260855

IUPAC[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(/C=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H26O2/c1-26(2,3)23-17-15-22(16-18-23)25(27)28-24(21-12-8-5-9-13-21)19-14-20-10-6-4-7-11-20/h4-19,24H,1-3H3/b19-14+
InChIKeyDSYYJULHGTXAQQ-XMHGGMMESA-N
MW370.49 g/mol
LogP6.60
Rot. Bonds5

About [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate

[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate (PubChem CID 101260855) has the molecular formula C26H26O2 and a molecular weight of 370.49 g/mol. Its IUPAC name is [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
PubChem CID101260855
Molecular FormulaC26H26O2
Molecular Weight370.49 g/mol
Exact Mass370.19
IUPAC Name[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OC(/C=C/c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H26O2/c1-26(2,3)23-17-15-22(16-18-23)25(27)28-24(21-12-8-5-9-13-21)19-14-20-10-6-4-7-11-20/h4-19,24H,1-3H3/b19-14+
InChIKeyDSYYJULHGTXAQQ-XMHGGMMESA-N
XLogP6.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.49
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2R)-2-(methylamino)-1-phenylpropyl] 4-tert-butylbenzoate
CID 89434559
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
[(E,3R)-1-(4-tert-butylphenyl)-5-(3,5-dimethylphenyl)pent-1-en-3-yl] benzoate
CID 165413332
[(E)-1-(4-fluorophenyl)-3-phenylprop-2-enyl] 2,2-dimethylpropanoate
CID 167189022
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 16540884
[(E)-1-methoxy-3-phenylprop-2-enyl]benzene
CID 10353588
[(E,1R,2R)-2-[(S)-hydroxy(phenyl)methyl]-1,4-diphenylbut-3-enyl] benzoate
CID 102467284
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
[2-(diethylamino)-1-phenylethyl] 4-tert-butylbenzoate;hydrochloride
CID 24835628
tert-butyl-[(E)-1,3-diphenylprop-2-enoxy]-diphenylsilane
CID 135009658
1,4-bis(4-tert-butylphenyl)-2,3-diphenylbutane-1,4-dione
CID 102447395

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate?
The IUPAC name of [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate (CID 101260855) is [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate.
What is the SMILES notation for [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate?
The canonical SMILES for [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OC(/C=C/c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate?
The InChIKey is DSYYJULHGTXAQQ-XMHGGMMESA-N. The full InChI is InChI=1S/C26H26O2/c1-26(2,3)23-17-15-22(16-18-23)25(27)28-24(21-12-8-5-9-13-21)19-14-20-10-6-4-7-11-20/h4-19,24H,1-3H3/b19-14+.
What are the key properties of [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate?
[(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate has a molecular weight of 370.49 g/mol, XLogP of 6.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-diphenylprop-2-enyl] 4-tert-butylbenzoate is sourced from PubChem (CID 101260855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).