[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate

C38H35FO8 — CID 118975620

IUPAC[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C=C/c2cc(OC(=O)C(=C)C)c(-c3cc(C)c(OC(=O)C(=C)C)c(C)c3)cc2OC(=O)C(=C)C)cc1F
InChIInChI=1S/C38H35FO8/c1-20(2)35(40)44-31-14-12-26(17-30(31)39)11-13-27-18-33(46-37(42)22(5)6)29(19-32(27)45-36(41)21(3)4)28-15-24(9)34(25(10)16-28)47-38(43)23(7)8/h11-19H,1,3,5,7H2,2,4,6,8-10H3/b13-11+
InChIKeyCQGWVZDHRFYJKG-ACCUITESSA-N
MW638.69 g/mol
LogP8.21
Rot. Bonds11

About [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate

[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate (PubChem CID 118975620) has the molecular formula C38H35FO8 and a molecular weight of 638.69 g/mol. Its IUPAC name is [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate
PubChem CID118975620
Molecular FormulaC38H35FO8
Molecular Weight638.69 g/mol
Exact Mass638.23
IUPAC Name[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(/C=C/c2cc(OC(=O)C(=C)C)c(-c3cc(C)c(OC(=O)C(=C)C)c(C)c3)cc2OC(=O)C(=C)C)cc1F
InChIInChI=1S/C38H35FO8/c1-20(2)35(40)44-31-14-12-26(17-30(31)39)11-13-27-18-33(46-37(42)22(5)6)29(19-32(27)45-36(41)21(3)4)28-15-24(9)34(25(10)16-28)47-38(43)23(7)8/h11-19H,1,3,5,7H2,2,4,6,8-10H3/b13-11+
InChIKeyCQGWVZDHRFYJKG-ACCUITESSA-N
XLogP8.21
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 58.21
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819
[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118975635
[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-[(E)-2-[2,5-bis(2-methylprop-2-enoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118907437
[4-[(E)-2-[2,5-bis(2,2-difluoroethenoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118907439
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123579175
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727535
[4-[(E)-2-[5-(2,2-difluoroethenoxy)-4-(4-methoxyphenyl)-2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 144737094
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
[4-[3,5-difluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl] 2-methylprop-2-enoate
CID 59510821
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate (CID 118975620) is [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(/C=C/c2cc(OC(=O)C(=C)C)c(-c3cc(C)c(OC(=O)C(=C)C)c(C)c3)cc2OC(=O)C(=C)C)cc1F.
What is the InChIKey of [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate?
The InChIKey is CQGWVZDHRFYJKG-ACCUITESSA-N. The full InChI is InChI=1S/C38H35FO8/c1-20(2)35(40)44-31-14-12-26(17-30(31)39)11-13-27-18-33(46-37(42)22(5)6)29(19-32(27)45-36(41)21(3)4)28-15-24(9)34(25(10)16-28)47-38(43)23(7)8/h11-19H,1,3,5,7H2,2,4,6,8-10H3/b13-11+.
What are the key properties of [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate?
[4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate has a molecular weight of 638.69 g/mol, XLogP of 8.21, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]ethenyl]-2-fluorophenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118975620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).