[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate

C26H26O4 — CID 166561353

IUPAC[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
SMILESC=CCc1cc(-c2ccc(OC(=O)C(=C)C)cc2CC=C)ccc1OC(=O)C(=C)C
InChIInChI=1S/C26H26O4/c1-7-9-19-16-22(29-25(27)17(3)4)12-13-23(19)20-11-14-24(21(15-20)10-8-2)30-26(28)18(5)6/h7-8,11-16H,1-3,5,9-10H2,4,6H3
InChIKeyALBOVNGTUDHNCV-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.77
Rot. Bonds9

About [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate (PubChem CID 166561353) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
PubChem CID166561353
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate
SMILESC=CCc1cc(-c2ccc(OC(=O)C(=C)C)cc2CC=C)ccc1OC(=O)C(=C)C
InChIInChI=1S/C26H26O4/c1-7-9-19-16-22(29-25(27)17(3)4)12-13-23(19)20-11-14-24(21(15-20)10-8-2)30-26(28)18(5)6/h7-8,11-16H,1-3,5,9-10H2,4,6H3
InChIKeyALBOVNGTUDHNCV-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[3,5-bis(4-acetyloxy-2-prop-2-enylphenyl)phenyl]-3-prop-2-enylphenyl] acetate
CID 67873372
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-methylprop-2-enoate
CID 118975493
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-2-prop-2-enoyloxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118975632
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940
[4-[2-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 146641107
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate (CID 166561353) is [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate is C=CCc1cc(-c2ccc(OC(=O)C(=C)C)cc2CC=C)ccc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate?
The InChIKey is ALBOVNGTUDHNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-7-9-19-16-22(29-25(27)17(3)4)12-13-23(19)20-11-14-24(21(15-20)10-8-2)30-26(28)18(5)6/h7-8,11-16H,1-3,5,9-10H2,4,6H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate has a molecular weight of 402.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)-3-prop-2-enylphenyl]-3-prop-2-enylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166561353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).