[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate

C42H38O8 — CID 130281135

IUPAC[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)cc1OC(=O)C(=C)C
InChIInChI=1S/C42H38O8/c1-25(2)39(43)47-35-21-19-33(23-37(35)49-41(45)27(5)6)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)34-20-22-36(48-40(44)26(3)4)38(24-34)50-42(46)28(7)8/h9-24,26H,1,5,7H2,2-4,6,8H3/b10-9+
InChIKeyVATZPMNNPRVFAA-MDZDMXLPSA-N
MW670.76 g/mol
LogP9.20
Rot. Bonds12

About [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate

[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate (PubChem CID 130281135) has the molecular formula C42H38O8 and a molecular weight of 670.76 g/mol. Its IUPAC name is [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
PubChem CID130281135
Molecular FormulaC42H38O8
Molecular Weight670.76 g/mol
Exact Mass670.26
IUPAC Name[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)cc1OC(=O)C(=C)C
InChIInChI=1S/C42H38O8/c1-25(2)39(43)47-35-21-19-33(23-37(35)49-41(45)27(5)6)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)34-20-22-36(48-40(44)26(3)4)38(24-34)50-42(46)28(7)8/h9-24,26H,1,5,7H2,2-4,6,8H3/b10-9+
InChIKeyVATZPMNNPRVFAA-MDZDMXLPSA-N
XLogP9.20
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.76
LogP ≤ 59.20
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 130280784
[4-[3-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 138462496
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[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
[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-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-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
CID 138525541
[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
[(Z)-2-[2-(2-methylprop-2-enoyloxy)-4-[7-(2-methylprop-2-enoyloxy)-6-[(Z)-2-(2-methylprop-2-enoyloxy)ethenoxy]naphthalen-2-yl]phenoxy]ethenyl] 2-methylpropanoate
CID 163750440
[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 [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [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) is [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1ccc(-c2ccc(/C=C/c3ccc(-c4ccc(OC(=O)C(C)C)c(OC(=O)C(=C)C)c4)cc3)cc2)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is VATZPMNNPRVFAA-MDZDMXLPSA-N. The full InChI is InChI=1S/C42H38O8/c1-25(2)39(43)47-35-21-19-33(23-37(35)49-41(45)27(5)6)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)34-20-22-36(48-40(44)26(3)4)38(24-34)50-42(46)28(7)8/h9-24,26H,1,5,7H2,2-4,6,8H3/b10-9+.
What are the key properties of [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 670.76 g/mol, XLogP of 9.20, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 130281135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).