ethyl 2,4,4-triphenylbuta-2,3-dienoate

C24H20O2 — CID 622582

IUPACethyl 2,4,4-triphenylbuta-2,3-dienoate
SMILESCCOC(=O)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20O2/c1-2-26-24(25)23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2H2,1H3
InChIKeyBZSQBYYOHVZZRN-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.36
Rot. Bonds5

About ethyl 2,4,4-triphenylbuta-2,3-dienoate

ethyl 2,4,4-triphenylbuta-2,3-dienoate (PubChem CID 622582) has the molecular formula C24H20O2 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl 2,4,4-triphenylbuta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2,4,4-triphenylbuta-2,3-dienoate
PubChem CID622582
Molecular FormulaC24H20O2
Molecular Weight340.42 g/mol
Exact Mass340.15
IUPAC Nameethyl 2,4,4-triphenylbuta-2,3-dienoate
SMILESCCOC(=O)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H20O2/c1-2-26-24(25)23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2H2,1H3
InChIKeyBZSQBYYOHVZZRN-UHFFFAOYSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,4-triphenylbuta-2,3-dienoate?
The IUPAC name of ethyl 2,4,4-triphenylbuta-2,3-dienoate (CID 622582) is ethyl 2,4,4-triphenylbuta-2,3-dienoate.
What is the SMILES notation for ethyl 2,4,4-triphenylbuta-2,3-dienoate?
The canonical SMILES for ethyl 2,4,4-triphenylbuta-2,3-dienoate is CCOC(=O)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2,4,4-triphenylbuta-2,3-dienoate?
The InChIKey is BZSQBYYOHVZZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O2/c1-2-26-24(25)23(21-16-10-5-11-17-21)18-22(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-17H,2H2,1H3.
What are the key properties of ethyl 2,4,4-triphenylbuta-2,3-dienoate?
ethyl 2,4,4-triphenylbuta-2,3-dienoate has a molecular weight of 340.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,4-triphenylbuta-2,3-dienoate is sourced from PubChem (CID 622582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).