ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate

C33H28O2 — CID 10718625

IUPACethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C(=C(C(=C\c1ccccc1)\c1ccccc1)/c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O2/c1-2-35-32(34)24-23-30(27-17-9-4-10-18-27)33(29-21-13-6-14-22-29)31(28-19-11-5-12-20-28)25-26-15-7-3-8-16-26/h3-25H,2H2,1H3/b24-23+,31-25+,33-30+
InChIKeyIOMIQNUMJNAGPM-CWHMZCAKSA-N
MW456.59 g/mol
LogP7.96
Rot. Bonds8

About ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate

ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate (PubChem CID 10718625) has the molecular formula C33H28O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate
PubChem CID10718625
Molecular FormulaC33H28O2
Molecular Weight456.59 g/mol
Exact Mass456.21
IUPAC Nameethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate
SMILESCCOC(=O)/C=C/C(=C(C(=C\c1ccccc1)\c1ccccc1)/c1ccccc1)c1ccccc1
InChIInChI=1S/C33H28O2/c1-2-35-32(34)24-23-30(27-17-9-4-10-18-27)33(29-21-13-6-14-22-29)31(28-19-11-5-12-20-28)25-26-15-7-3-8-16-26/h3-25H,2H2,1H3/b24-23+,31-25+,33-30+
InChIKeyIOMIQNUMJNAGPM-CWHMZCAKSA-N
XLogP7.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.96
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

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CID 138972057
(Z)-3-(3-ethoxycarbonylphenyl)-2-phenylprop-2-enoic acid
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ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
ethyl N-[(Z)-2,3-diphenylprop-2-enoyl]carbamate
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4-ethoxy-4-oxobut-2-enoic acid;styrene
CID 67582613
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
ethyl acetate;ethyl (E)-3-phenylprop-2-enoate
CID 163289975
[(Z)-1-ethoxy-2-phenylethenyl]benzene
CID 12610888

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate?
The IUPAC name of ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate (CID 10718625) is ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate.
What is the SMILES notation for ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate?
The canonical SMILES for ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate is CCOC(=O)/C=C/C(=C(C(=C\c1ccccc1)\c1ccccc1)/c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate?
The InChIKey is IOMIQNUMJNAGPM-CWHMZCAKSA-N. The full InChI is InChI=1S/C33H28O2/c1-2-35-32(34)24-23-30(27-17-9-4-10-18-27)33(29-21-13-6-14-22-29)31(28-19-11-5-12-20-28)25-26-15-7-3-8-16-26/h3-25H,2H2,1H3/b24-23+,31-25+,33-30+.
What are the key properties of ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate?
ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate has a molecular weight of 456.59 g/mol, XLogP of 7.96, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E)-4,5,6,7-tetraphenylhepta-2,4,6-trienoate is sourced from PubChem (CID 10718625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).