[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate

C34H30O8 — CID 118907533

IUPAC[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)/C=C/C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)/C=C/C)cc1
InChIInChI=1S/C34H30O8/c1-7-9-31(35)41-29-19-28(24-13-17-26(18-14-24)40-34(38)22(5)6)30(42-32(36)10-8-2)20-27(29)23-11-15-25(16-12-23)39-33(37)21(3)4/h7-20H,3,5H2,1-2,4,6H3/b9-7+,10-8+
InChIKeyUQYOWDHHAFRUTA-FIFLTTCUSA-N
MW566.61 g/mol
LogP6.95
Rot. Bonds10

About [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate

[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate (PubChem CID 118907533) has the molecular formula C34H30O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate
PubChem CID118907533
Molecular FormulaC34H30O8
Molecular Weight566.61 g/mol
Exact Mass566.19
IUPAC Name[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)/C=C/C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)/C=C/C)cc1
InChIInChI=1S/C34H30O8/c1-7-9-31(35)41-29-19-28(24-13-17-26(18-14-24)40-34(38)22(5)6)30(42-32(36)10-8-2)20-27(29)23-11-15-25(16-12-23)39-33(37)21(3)4/h7-20H,3,5H2,1-2,4,6H3/b9-7+,10-8+
InChIKeyUQYOWDHHAFRUTA-FIFLTTCUSA-N
XLogP6.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 56.95
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-methoxy-5-[4-(2-methylprop-2-enoyloxy)phenyl]-2-[4-[4-(2-methylprop-2-enoyloxy)-3-(trifluoromethyl)phenyl]phenyl]phenyl] (E)-but-2-enoate
CID 144737067
[4-[4-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 118975504
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
[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
[5-[(E)-3-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]prop-2-enoyl]oxy-4-(2-methylidenebutanoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylidenebutanoate
CID 118907455
[4-methoxy-2-[4-(2-methylpropanoyloxy)phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-2-enoate
CID 134548317
[4-[2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605730
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940
[4-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate (CID 118907533) is [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)/C=C/C)c(-c3ccc(OC(=O)C(=C)C)cc3)cc2OC(=O)/C=C/C)cc1.
What is the InChIKey of [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate?
The InChIKey is UQYOWDHHAFRUTA-FIFLTTCUSA-N. The full InChI is InChI=1S/C34H30O8/c1-7-9-31(35)41-29-19-28(24-13-17-26(18-14-24)40-34(38)22(5)6)30(42-32(36)10-8-2)20-27(29)23-11-15-25(16-12-23)39-33(37)21(3)4/h7-20H,3,5H2,1-2,4,6H3/b9-7+,10-8+.
What are the key properties of [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate?
[4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate has a molecular weight of 566.61 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-but-2-enoyl]oxy-2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 118907533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).