2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate

C43H37FO10 — CID 123613560

IUPAC2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OC=COc1c(C#Cc2ccc(OC=COC(=O)C(=C)C)cc2)cc(OC(=O)C(=C)C)c(-c2ccc(OC=COC(=O)C(=C)C)cc2)c1F
InChIInChI=1S/C43H37FO10/c1-27(2)31(9)48-20-23-51-40-34(13-10-32-11-16-35(17-12-32)49-21-24-52-41(45)28(3)4)26-37(54-43(47)30(7)8)38(39(40)44)33-14-18-36(19-15-33)50-22-25-53-42(46)29(5)6/h11-12,14-26H,1,3,5,7,9H2,2,4,6,8H3
InChIKeyCYQAVESUQKSTCQ-UHFFFAOYSA-N
MW732.76 g/mol
LogP9.27
Rot. Bonds16

About 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate

2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate (PubChem CID 123613560) has the molecular formula C43H37FO10 and a molecular weight of 732.76 g/mol. Its IUPAC name is 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
PubChem CID123613560
Molecular FormulaC43H37FO10
Molecular Weight732.76 g/mol
Exact Mass732.24
IUPAC Name2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
SMILESC=C(C)C(=C)OC=COc1c(C#Cc2ccc(OC=COC(=O)C(=C)C)cc2)cc(OC(=O)C(=C)C)c(-c2ccc(OC=COC(=O)C(=C)C)cc2)c1F
InChIInChI=1S/C43H37FO10/c1-27(2)31(9)48-20-23-51-40-34(13-10-32-11-16-35(17-12-32)49-21-24-52-41(45)28(3)4)26-37(54-43(47)30(7)8)38(39(40)44)33-14-18-36(19-15-33)50-22-25-53-42(46)29(5)6/h11-12,14-26H,1,3,5,7,9H2,2,4,6,8H3
InChIKeyCYQAVESUQKSTCQ-UHFFFAOYSA-N
XLogP9.27
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.76
LogP ≤ 59.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123993816
[4-[2-[2,5-difluoro-3,6-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605354
[4-[4-[2-[3,5-bis(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605672
2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123687311
2-[4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123553742
[4-[2-[2,3-difluoro-4-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethenyl]phenyl]ethynyl]phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]methyl 2-methylprop-2-enoate
CID 123777068
[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605378
[4-[4-[3-(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605751
[3-(2-methylprop-2-enoyloxy)-2-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-5-[2-[4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605626
[4-[4-[2-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]-5-prop-2-enoyloxyphenyl]ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605685
[(E)-2-[4-[2-[3-methyl-2,5-bis(2-methylprop-2-enoyloxy)-4-[[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenoxy]methyl]phenyl]ethynyl]phenyl]ethenyl] 2-methylprop-2-enoate
CID 118605846
2-[2-[2-[3-fluoro-4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate
CID 123871148

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate (CID 123613560) is 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate is C=C(C)C(=C)OC=COc1c(C#Cc2ccc(OC=COC(=O)C(=C)C)cc2)cc(OC(=O)C(=C)C)c(-c2ccc(OC=COC(=O)C(=C)C)cc2)c1F.
What is the InChIKey of 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?
The InChIKey is CYQAVESUQKSTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37FO10/c1-27(2)31(9)48-20-23-51-40-34(13-10-32-11-16-35(17-12-32)49-21-24-52-41(45)28(3)4)26-37(54-43(47)30(7)8)38(39(40)44)33-14-18-36(19-15-33)50-22-25-53-42(46)29(5)6/h11-12,14-26H,1,3,5,7,9H2,2,4,6,8H3.
What are the key properties of 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate?
2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate has a molecular weight of 732.76 g/mol, XLogP of 9.27, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-fluoro-2-[2-(3-methylbuta-1,3-dien-2-yloxy)ethenoxy]-5-(2-methylprop-2-enoyloxy)-4-[4-[2-(2-methylprop-2-enoyloxy)ethenoxy]phenyl]phenyl]ethynyl]phenoxy]ethenyl 2-methylprop-2-enoate is sourced from PubChem (CID 123613560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).