[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

C36H28F2O8 — CID 118605354

IUPAC[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
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2c(F)c(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)cc3)c(F)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C36H28F2O8/c1-19(2)33(39)43-25-14-9-23(10-15-25)11-18-27-29(37)32(46-36(42)22(7)8)28(30(38)31(27)45-35(41)21(5)6)24-12-16-26(17-13-24)44-34(40)20(3)4/h9-10,12-17H,1,3,5,7H2,2,4,6,8H3
InChIKeyFLFJSBXMIFWAMN-UHFFFAOYSA-N
MW626.61 g/mol
LogP6.96
Rot. Bonds9

About [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

[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 (PubChem CID 118605354) has the molecular formula C36H28F2O8 and a molecular weight of 626.61 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID118605354
Molecular FormulaC36H28F2O8
Molecular Weight626.61 g/mol
Exact Mass626.18
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2c(F)c(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)cc3)c(F)c2OC(=O)C(=C)C)cc1
InChIInChI=1S/C36H28F2O8/c1-19(2)33(39)43-25-14-9-23(10-15-25)11-18-27-29(37)32(46-36(42)22(7)8)28(30(38)31(27)45-35(41)21(5)6)24-12-16-26(17-13-24)44-34(40)20(3)4/h9-10,12-17H,1,3,5,7H2,2,4,6,8H3
InChIKeyFLFJSBXMIFWAMN-UHFFFAOYSA-N
XLogP6.96
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.61
LogP ≤ 56.96
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
[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
[4-[2-[2-fluoro-5-methyl-3,6-di(prop-2-enoyloxy)-4-(4-prop-2-enoyloxyphenyl)phenyl]ethynyl]phenyl] prop-2-enoate
CID 118605344
[2,5-dimethoxy-4-(2-methylprop-2-enoyloxy)-6-[2-(4-prop-2-enoyloxyphenyl)ethynyl]-3-[4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118605559
[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
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
[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-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-3,5-di(prop-2-enoyloxy)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
CID 118605323
[(E)-2-[2-fluoro-3,6-bis(2-methylprop-2-enoyloxy)-5-(trifluoromethyl)-4-[2-[4-[2-(trifluoromethyl)prop-2-enoyloxy]phenyl]ethynyl]phenyl]prop-1-enyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 118612119
[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 67472309
1-[2-methyl-3,6-bis(2-methylprop-2-enoyloxy)-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-5-(trifluoromethyl)phenyl]prop-1-en-2-yl 4-(2-methylprop-2-enoyloxy)benzoate
CID 123920803

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1ccc(C#Cc2c(F)c(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)cc3)c(F)c2OC(=O)C(=C)C)cc1.
What is the InChIKey of [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?
The InChIKey is FLFJSBXMIFWAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28F2O8/c1-19(2)33(39)43-25-14-9-23(10-15-25)11-18-27-29(37)32(46-36(42)22(7)8)28(30(38)31(27)45-35(41)21(5)6)24-12-16-26(17-13-24)44-34(40)20(3)4/h9-10,12-17H,1,3,5,7H2,2,4,6,8H3.
What are the key properties of [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?
[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 has a molecular weight of 626.61 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 118605354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).