[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate

C42H42O14 — CID 155139738

IUPAC[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)O/C=C\Oc1ccc(-c2cc(OC(=O)C(=C)COC)c(-c3ccc(O/C=C\OC(=O)C(=C)COC)cc3)cc2OC(=O)C(=C)COC)cc1
InChIInChI=1S/C42H42O14/c1-27(23-47-5)39(43)53-19-17-51-33-13-9-31(10-14-33)35-21-38(56-42(46)30(4)26-50-8)36(22-37(35)55-41(45)29(3)25-49-7)32-11-15-34(16-12-32)52-18-20-54-40(44)28(2)24-48-6/h9-22H,1-4,23-26H2,5-8H3/b19-17-,20-18-
InChIKeyKOEHETLHVLCMDZ-CLFAGFIQSA-N
MW770.78 g/mol
LogP6.43
Rot. Bonds22

About [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate

[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 155139738) has the molecular formula C42H42O14 and a molecular weight of 770.78 g/mol. Its IUPAC name is [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID155139738
Molecular FormulaC42H42O14
Molecular Weight770.78 g/mol
Exact Mass770.26
IUPAC Name[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(COC)C(=O)O/C=C\Oc1ccc(-c2cc(OC(=O)C(=C)COC)c(-c3ccc(O/C=C\OC(=O)C(=C)COC)cc3)cc2OC(=O)C(=C)COC)cc1
InChIInChI=1S/C42H42O14/c1-27(23-47-5)39(43)53-19-17-51-33-13-9-31(10-14-33)35-21-38(56-42(46)30(4)26-50-8)36(22-37(35)55-41(45)29(3)25-49-7)32-11-15-34(16-12-32)52-18-20-54-40(44)28(2)24-48-6/h9-22H,1-4,23-26H2,5-8H3/b19-17-,20-18-
InChIKeyKOEHETLHVLCMDZ-CLFAGFIQSA-N
XLogP6.43
TPSA160.58 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.78
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-[(Z)-prop-1-enoxy]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 147778391
[4-[2-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethynyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139368
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-3-prop-2-enoyloxyphenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155139427
[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 148814539
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
2-[4-[2-methyl-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123402652
2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123993816
2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350
2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123553742
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109
[2-[4-(3-hydroxyprop-1-en-2-yl)phenyl]-5-[2-[4-(3-methoxyprop-1-en-2-ylperoxy)phenyl]ethenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 155215495

Frequently Asked Questions

What is the IUPAC name of [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate (CID 155139738) is [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate is C=C(COC)C(=O)O/C=C\Oc1ccc(-c2cc(OC(=O)C(=C)COC)c(-c3ccc(O/C=C\OC(=O)C(=C)COC)cc3)cc2OC(=O)C(=C)COC)cc1.
What is the InChIKey of [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is KOEHETLHVLCMDZ-CLFAGFIQSA-N. The full InChI is InChI=1S/C42H42O14/c1-27(23-47-5)39(43)53-19-17-51-33-13-9-31(10-14-33)35-21-38(56-42(46)30(4)26-50-8)36(22-37(35)55-41(45)29(3)25-49-7)32-11-15-34(16-12-32)52-18-20-54-40(44)28(2)24-48-6/h9-22H,1-4,23-26H2,5-8H3/b19-17-,20-18-.
What are the key properties of [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate?
[(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 770.78 g/mol, XLogP of 6.43, 22 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-[4-[2,5-bis[2-(methoxymethyl)prop-2-enoyloxy]-4-[4-[(Z)-2-[2-(methoxymethyl)prop-2-enoyloxy]ethenoxy]phenyl]phenyl]phenoxy]ethenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 155139738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).