[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

C50H46O12 — CID 118907394

IUPAC[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
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)c(OC(=O)/C(C)=C/C)c3)cc2OC(=O)/C(C)=C/C)cc1OC(=O)C(=C)C
InChIInChI=1S/C50H46O12/c1-13-31(11)49(55)59-41-23-33(15-19-37(41)35-17-21-39(57-45(51)27(3)4)43(25-35)61-47(53)29(7)8)34-16-20-38(42(24-34)60-50(56)32(12)14-2)36-18-22-40(58-46(52)28(5)6)44(26-36)62-48(54)30(9)10/h13-26H,3,5,7,9H2,1-2,4,6,8,10-12H3/b31-13+,32-14+
InChIKeyAEOAOQMFYSOEHO-GCFMLEDASA-N
MW838.91 g/mol
LogP10.36
Rot. Bonds15

About [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

[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 (PubChem CID 118907394) has the molecular formula C50H46O12 and a molecular weight of 838.91 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118907394
Molecular FormulaC50H46O12
Molecular Weight838.91 g/mol
Exact Mass838.30
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)c(OC(=O)/C(C)=C/C)c3)cc2OC(=O)/C(C)=C/C)cc1OC(=O)C(=C)C
InChIInChI=1S/C50H46O12/c1-13-31(11)49(55)59-41-23-33(15-19-37(41)35-17-21-39(57-45(51)27(3)4)43(25-35)61-47(53)29(7)8)34-16-20-38(42(24-34)60-50(56)32(12)14-2)36-18-22-40(58-46(52)28(5)6)44(26-36)62-48(54)30(9)10/h13-26H,3,5,7,9H2,1-2,4,6,8,10-12H3/b31-13+,32-14+
InChIKeyAEOAOQMFYSOEHO-GCFMLEDASA-N
XLogP10.36
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.91
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

[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
[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
[2,5-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]-3-(oxiran-2-ylmethoxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 118975617
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123707280
[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
[4-[2-fluoro-4-[3-(2-methylprop-2-enoyloxy)-4-prop-1-en-2-ylphenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 155372271
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c4)c(OC(=O)/C(C)=C/C)c3)cc2OC(=O)/C(C)=C/C)cc1OC(=O)C(=C)C.
What is the InChIKey of [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?
The InChIKey is AEOAOQMFYSOEHO-GCFMLEDASA-N. The full InChI is InChI=1S/C50H46O12/c1-13-31(11)49(55)59-41-23-33(15-19-37(41)35-17-21-39(57-45(51)27(3)4)43(25-35)61-47(53)29(7)8)34-16-20-38(42(24-34)60-50(56)32(12)14-2)36-18-22-40(58-46(52)28(5)6)44(26-36)62-48(54)30(9)10/h13-26H,3,5,7,9H2,1-2,4,6,8,10-12H3/b31-13+,32-14+.
What are the key properties of [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?
[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 has a molecular weight of 838.91 g/mol, XLogP of 10.36, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118907394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).