2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate

C43H39FO10 — CID 118605447

IUPAC2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C#Cc2c(F)c(OC(=O)C(=C)C)c(C#Cc3ccc(OCCOC(=O)C(=C)C)cc3)c(C)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C43H39FO10/c1-26(2)40(45)51-24-22-49-33-16-10-31(11-17-33)14-20-35-30(9)38(53-42(47)28(5)6)36(37(44)39(35)54-43(48)29(7)8)21-15-32-12-18-34(19-13-32)50-23-25-52-41(46)27(3)4/h10-13,16-19H,1,3,5,7,22-25H2,2,4,6,8-9H3
InChIKeyMVFHMQIVNYAPEN-UHFFFAOYSA-N
MW734.77 g/mol
LogP6.89
Rot. Bonds14

About 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 118605447) has the molecular formula C43H39FO10 and a molecular weight of 734.77 g/mol. Its IUPAC name is 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate
PubChem CID118605447
Molecular FormulaC43H39FO10
Molecular Weight734.77 g/mol
Exact Mass734.25
IUPAC Name2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C#Cc2c(F)c(OC(=O)C(=C)C)c(C#Cc3ccc(OCCOC(=O)C(=C)C)cc3)c(C)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C43H39FO10/c1-26(2)40(45)51-24-22-49-33-16-10-31(11-17-33)14-20-35-30(9)38(53-42(47)28(5)6)36(37(44)39(35)54-43(48)29(7)8)21-15-32-12-18-34(19-13-32)50-23-25-52-41(46)27(3)4/h10-13,16-19H,1,3,5,7,22-25H2,2,4,6,8-9H3
InChIKeyMVFHMQIVNYAPEN-UHFFFAOYSA-N
XLogP6.89
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.77
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[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-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[4-[2-[2,6-dimethyl-3,5-di(prop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethynyl]phenoxy]methyl 2-methylprop-2-enoate
CID 118605445
[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
11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101162428
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
[2,3,5,6-tetrafluoro-4-[4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoyl]oxyphenyl] 4-[7-(2-methylprop-2-enoyloxy)heptoxy]benzoate
CID 162261446
[2,3,5,6-tetrafluoro-4-[4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoyl]oxyphenyl] 4-[13-(2-methylprop-2-enoyloxy)tridecoxy]benzoate
CID 162105577
2-[3-(2-methylprop-2-enoyloxy)-5-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 135209308
[2,3,5,6-tetrafluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 159742028
2-[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]sulfonylphenoxy]ethyl 2-methylprop-2-enoate
CID 22239251
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate (CID 118605447) is 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C#Cc2c(F)c(OC(=O)C(=C)C)c(C#Cc3ccc(OCCOC(=O)C(=C)C)cc3)c(C)c2OC(=O)C(=C)C)cc1.
What is the InChIKey of 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is MVFHMQIVNYAPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39FO10/c1-26(2)40(45)51-24-22-49-33-16-10-31(11-17-33)14-20-35-30(9)38(53-42(47)28(5)6)36(37(44)39(35)54-43(48)29(7)8)21-15-32-12-18-34(19-13-32)50-23-25-52-41(46)27(3)4/h10-13,16-19H,1,3,5,7,22-25H2,2,4,6,8-9H3.
What are the key properties of 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 734.77 g/mol, XLogP of 6.89, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-fluoro-2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]ethynyl]phenyl]ethynyl]phenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 118605447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).