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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Related Compounds

Allyl phenylacetate
CID 15717
Phenethyl Benzoate
CID 7194
Phenethyl phenylacetate
CID 7601
Benzyl phenylacetate
CID 60999
Ethyl phenylacetate
CID 7590
Phenethyl Cinnamate
CID 5369459
Isoamyl phenylacetate
CID 7600
Isobutyl phenylacetate
CID 60998
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Cinnamyl benzoate
CID 5705112
Butyl phenylacetate
CID 31210

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).