[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate

C36H34O8 — CID 118907630

IUPAC[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)/C(C)=C\C)c3)cc2)cc1OC(=O)/C(C)=C\C
InChIInChI=1S/C36H34O8/c1-9-23(7)35(39)43-31-19-27(15-17-29(31)41-33(37)21(3)4)25-11-13-26(14-12-25)28-16-18-30(42-34(38)22(5)6)32(20-28)44-36(40)24(8)10-2/h9-20H,3,5H2,1-2,4,6-8H3/b23-9-,24-10-
InChIKeyGMLJIOJDRXGIHT-RJVPWCEXSA-N
MW594.66 g/mol
LogP7.73
Rot. Bonds10

About [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate

[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate (PubChem CID 118907630) has the molecular formula C36H34O8 and a molecular weight of 594.66 g/mol. Its IUPAC name is [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
PubChem CID118907630
Molecular FormulaC36H34O8
Molecular Weight594.66 g/mol
Exact Mass594.23
IUPAC Name[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)/C(C)=C\C)c3)cc2)cc1OC(=O)/C(C)=C\C
InChIInChI=1S/C36H34O8/c1-9-23(7)35(39)43-31-19-27(15-17-29(31)41-33(37)21(3)4)25-11-13-26(14-12-25)28-16-18-30(42-34(38)22(5)6)32(20-28)44-36(40)24(8)10-2/h9-20H,3,5H2,1-2,4,6-8H3/b23-9-,24-10-
InChIKeyGMLJIOJDRXGIHT-RJVPWCEXSA-N
XLogP7.73
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.66
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[(Z)-2-methylbut-2-enoyl]oxyphenyl] (Z)-2-methylbut-2-enoate
CID 118907637
[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
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[4-[6,7-bis(2-methylprop-2-enoyloxy)naphthalen-2-yl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3,6,7-tris(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylprop-2-enoate
CID 161197978
[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 130281135
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[3-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 138462496
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[2-prop-2-enoyloxy-4-[4-[3-(4-prop-2-enoyloxyphenyl)propanoyloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 118680428

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate (CID 118907630) is [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)/C(C)=C\C)c3)cc2)cc1OC(=O)/C(C)=C\C.
What is the InChIKey of [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
The InChIKey is GMLJIOJDRXGIHT-RJVPWCEXSA-N. The full InChI is InChI=1S/C36H34O8/c1-9-23(7)35(39)43-31-19-27(15-17-29(31)41-33(37)21(3)4)25-11-13-26(14-12-25)28-16-18-30(42-34(38)22(5)6)32(20-28)44-36(40)24(8)10-2/h9-20H,3,5H2,1-2,4,6-8H3/b23-9-,24-10-.
What are the key properties of [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate?
[5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate has a molecular weight of 594.66 g/mol, XLogP of 7.73, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[3-[(Z)-2-methylbut-2-enoyl]oxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 118907630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).