ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate

C21H22O2 — CID 72736843

IUPACethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C(C)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-4-23-21(22)17(3)16(2)20(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-15H,4H2,1-3H3/b17-16+,20-15+
InChIKeyATZDOWYSVJFKEU-JPWRZZGBSA-N
MW306.41 g/mol
LogP5.13
Rot. Bonds5

About ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate

ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate (PubChem CID 72736843) has the molecular formula C21H22O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
PubChem CID72736843
Molecular FormulaC21H22O2
Molecular Weight306.41 g/mol
Exact Mass306.16
IUPAC Nameethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
SMILESCCOC(=O)/C(C)=C(C)/C(=C\c1ccccc1)c1ccccc1
InChIInChI=1S/C21H22O2/c1-4-23-21(22)17(3)16(2)20(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-15H,4H2,1-3H3/b17-16+,20-15+
InChIKeyATZDOWYSVJFKEU-JPWRZZGBSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
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ethyl (E)-2-benzoyl-3-phenylprop-2-enoate
CID 5378099
ethyl N-[(Z)-2,3-diphenylprop-2-enoyl]carbamate
CID 11289421
3,4-diphenylbut-2-enoic acid;ethyl 2,3-diphenylprop-2-enoate
CID 135221457
ethyl (Z)-3-hydroxy-2-phenylprop-2-enoate
CID 12898650
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl 2-(2,3-diphenylprop-2-enoylamino)acetate
CID 4270908
ethyl 2-methylsulfanyl-3-phenylprop-2-enoate
CID 71381071
(Z)-2,3-diphenylprop-2-enamide
CID 6016357
ethyl 2-phenylpent-2-enoate
CID 148550128
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate?
The IUPAC name of ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate (CID 72736843) is ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate?
The canonical SMILES for ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate is CCOC(=O)/C(C)=C(C)/C(=C\c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate?
The InChIKey is ATZDOWYSVJFKEU-JPWRZZGBSA-N. The full InChI is InChI=1S/C21H22O2/c1-4-23-21(22)17(3)16(2)20(19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-15H,4H2,1-3H3/b17-16+,20-15+.
What are the key properties of ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate?
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate has a molecular weight of 306.41 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate is sourced from PubChem (CID 72736843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).