tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate

C21H22O2 — CID 56653095

IUPACtert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate
SMILESCC(C)(C)OC(=O)/C=C/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-21(2,3)23-20(22)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-16H,1-3H3/b15-14+,19-16-
InChIKeyOFWHENGDPOPLPF-PWJKVGKGSA-N
MW306.41 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate

tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate (PubChem CID 56653095) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate
PubChem CID56653095
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Nametert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate
SMILESCC(C)(C)OC(=O)/C=C/C(=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-21(2,3)23-20(22)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-16H,1-3H3/b15-14+,19-16-
InChIKeyOFWHENGDPOPLPF-PWJKVGKGSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate?
The IUPAC name of tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate (CID 56653095) is tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate.
What is the SMILES notation for tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate?
The canonical SMILES for tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate is CC(C)(C)OC(=O)/C=C/C(=C/c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate?
The InChIKey is OFWHENGDPOPLPF-PWJKVGKGSA-N. The full InChI is InChI=1S/C21H22O2/c1-21(2,3)23-20(22)15-14-19(18-12-8-5-9-13-18)16-17-10-6-4-7-11-17/h4-16H,1-3H3/b15-14+,19-16-.
What are the key properties of tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate?
tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate has a molecular weight of 306.41 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,4Z)-4,5-diphenylpenta-2,4-dienoate is sourced from PubChem (CID 56653095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).