ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate

C28H28O2 — CID 102491243

IUPACethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate
SMILESCCOC(=O)CC(C(=C/c1ccccc1)/C(C)=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28O2/c1-3-30-28(29)21-27(25-17-11-6-12-18-25)26(20-24-15-9-5-10-16-24)22(2)19-23-13-7-4-8-14-23/h4-20,27H,3,21H2,1-2H3/b22-19+,26-20+
InChIKeySBTIFLQDKOQARU-ICVJNYQFSA-N
MW396.53 g/mol
LogP6.91
Rot. Bonds8

About ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate

ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate (PubChem CID 102491243) has the molecular formula C28H28O2 and a molecular weight of 396.53 g/mol. Its IUPAC name is ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate.

Molecular Properties

Compound Nameethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate
PubChem CID102491243
Molecular FormulaC28H28O2
Molecular Weight396.53 g/mol
Exact Mass396.21
IUPAC Nameethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate
SMILESCCOC(=O)CC(C(=C/c1ccccc1)/C(C)=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C28H28O2/c1-3-30-28(29)21-27(25-17-11-6-12-18-25)26(20-24-15-9-5-10-16-24)22(2)19-23-13-7-4-8-14-23/h4-20,27H,3,21H2,1-2H3/b22-19+,26-20+
InChIKeySBTIFLQDKOQARU-ICVJNYQFSA-N
XLogP6.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
diethyl 2-[(Z)-1,2-diphenylethenyl]butanedioate
CID 101392631
ethyl 4-(butylamino)-4-oxo-3-phenylbutanoate
CID 10802492
(3R)-4-ethoxy-4-oxo-3-phenylbutanoic acid
CID 2276730
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
(3-ethoxy-3-oxo-1-phenylpropyl)-triphenylphosphanium
CID 3492868
ethyl 2,5-dioxo-3-phenylhexanoate
CID 154710518
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl 3-acetylsulfanyl-3-phenylpropanoate
CID 134294474
ethyl (2Z)-2-benzylidene-3-hydroxyhexanoate
CID 10422125
ethyl (2S)-3-amino-2-phenylpropanoate
CID 848661
ethyl 2-phenylbutanoate;sulfane
CID 174662373

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate?
The IUPAC name of ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate (CID 102491243) is ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate.
What is the SMILES notation for ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate?
The canonical SMILES for ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate is CCOC(=O)CC(C(=C/c1ccccc1)/C(C)=C/c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate?
The InChIKey is SBTIFLQDKOQARU-ICVJNYQFSA-N. The full InChI is InChI=1S/C28H28O2/c1-3-30-28(29)21-27(25-17-11-6-12-18-25)26(20-24-15-9-5-10-16-24)22(2)19-23-13-7-4-8-14-23/h4-20,27H,3,21H2,1-2H3/b22-19+,26-20+.
What are the key properties of ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate?
ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate has a molecular weight of 396.53 g/mol, XLogP of 6.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4Z)-4-benzylidene-5-methyl-3,6-diphenylhex-5-enoate is sourced from PubChem (CID 102491243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).