[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C42H37FO12 — CID 118975640

IUPAC[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2OC(=O)C(=C)C)cc1OC(=O)C(=C)C
InChIInChI=1S/C42H37FO12/c1-20(2)37(44)50-29-15-13-26(17-31(29)52-39(46)22(5)6)28-19-33(54-41(48)24(9)10)34(35(43)36(28)55-42(49)25(11)12)27-14-16-30(51-38(45)21(3)4)32(18-27)53-40(47)23(7)8/h13-19H,1,3,5,7,9,11H2,2,4,6,8,10,12H3
InChIKeyXEOLJEHIKQPNKN-UHFFFAOYSA-N
MW752.74 g/mol
LogP8.05
Rot. Bonds14

About [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 118975640) has the molecular formula C42H37FO12 and a molecular weight of 752.74 g/mol. Its IUPAC name is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID118975640
Molecular FormulaC42H37FO12
Molecular Weight752.74 g/mol
Exact Mass752.23
IUPAC Name[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2OC(=O)C(=C)C)cc1OC(=O)C(=C)C
InChIInChI=1S/C42H37FO12/c1-20(2)37(44)50-29-15-13-26(17-31(29)52-39(46)22(5)6)28-19-33(54-41(48)24(9)10)34(35(43)36(28)55-42(49)25(11)12)27-14-16-30(51-38(45)21(3)4)32(18-27)53-40(47)23(7)8/h13-19H,1,3,5,7,9,11H2,2,4,6,8,10,12H3
InChIKeyXEOLJEHIKQPNKN-UHFFFAOYSA-N
XLogP8.05
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.74
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 144772084
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[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-[2-fluoro-4-[3-(2-methylprop-2-enoyloxy)-4-prop-1-en-2-ylphenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 155372271
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[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
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[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
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
[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-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 118975640) is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)c(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2OC(=O)C(=C)C)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is XEOLJEHIKQPNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37FO12/c1-20(2)37(44)50-29-15-13-26(17-31(29)52-39(46)22(5)6)28-19-33(54-41(48)24(9)10)34(35(43)36(28)55-42(49)25(11)12)27-14-16-30(51-38(45)21(3)4)32(18-27)53-40(47)23(7)8/h13-19H,1,3,5,7,9,11H2,2,4,6,8,10,12H3.
What are the key properties of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 752.74 g/mol, XLogP of 8.05, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118975640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).