[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate

C36H32O4 — CID 58520026

IUPAC[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C(=Cc2ccc(-c3ccc(CC)cc3)cc2)c2ccc(COC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H32O4/c1-4-26-7-15-30(16-8-26)31-17-9-27(10-18-31)23-34(32-19-11-28(12-20-32)24-39-35(37)5-2)33-21-13-29(14-22-33)25-40-36(38)6-3/h5-23H,2-4,24-25H2,1H3
InChIKeyBFVUJGVUPJDZBZ-UHFFFAOYSA-N
MW528.65 g/mol
LogP7.96
Rot. Bonds11

About [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate

[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate (PubChem CID 58520026) has the molecular formula C36H32O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate
PubChem CID58520026
Molecular FormulaC36H32O4
Molecular Weight528.65 g/mol
Exact Mass528.23
IUPAC Name[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1ccc(C(=Cc2ccc(-c3ccc(CC)cc3)cc2)c2ccc(COC(=O)C=C)cc2)cc1
InChIInChI=1S/C36H32O4/c1-4-26-7-15-30(16-8-26)31-17-9-27(10-18-31)23-34(32-19-11-28(12-20-32)24-39-35(37)5-2)33-21-13-29(14-22-33)25-40-36(38)6-3/h5-23H,2-4,24-25H2,1H3
InChIKeyBFVUJGVUPJDZBZ-UHFFFAOYSA-N
XLogP7.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]methyl prop-2-enoate
CID 135297284
[4-(prop-2-enoyloxymethyl)phenyl] 4-[4-(prop-2-enoyloxymethyl)phenyl]benzoate
CID 58471422
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
[4-[4-(acetyloxymethyl)-N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino]phenyl]methyl acetate
CID 59801352
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
[4-[4-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58471474
[4-[4-(prop-2-enoyloxymethyl)benzoyl]oxyphenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 20718187
[4-[4-[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]phenyl]phenyl]methyl prop-2-enoate
CID 88575289
[4-[1-[4-(prop-2-enoyloxymethyl)phenyl]propyl]phenyl]methyl prop-2-enoate
CID 174980361
[2-methyl-4-[4-(prop-2-enoyloxymethyl)phenyl]phenyl] 3,4-bis(prop-2-enoyloxymethyl)benzoate
CID 145309471
(4-methylsulfanylphenyl)methyl prop-2-enoate
CID 171485836
[4-[2-[4-[4-[2,2-bis(4-methoxyphenyl)ethenyl]phenyl]phenyl]-1-[4-(hydroxymethyl)phenyl]ethenyl]phenyl]methanol
CID 58991857

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate (CID 58520026) is [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1ccc(C(=Cc2ccc(-c3ccc(CC)cc3)cc2)c2ccc(COC(=O)C=C)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate?
The InChIKey is BFVUJGVUPJDZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32O4/c1-4-26-7-15-30(16-8-26)31-17-9-27(10-18-31)23-34(32-19-11-28(12-20-32)24-39-35(37)5-2)33-21-13-29(14-22-33)25-40-36(38)6-3/h5-23H,2-4,24-25H2,1H3.
What are the key properties of [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate?
[4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate has a molecular weight of 528.65 g/mol, XLogP of 7.96, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-ethylphenyl)phenyl]-1-[4-(prop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 58520026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).