[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

C41H33F3O9 — CID 123268252

IUPAC[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2c(C)c(OC(=O)C(=C)C)c(C=CC(=O)c3cccc(OC(=O)C(=C)C)c3)c(OC(=O)C(=C)C)c2C(F)(F)F)cc1
InChIInChI=1S/C41H33F3O9/c1-22(2)37(46)50-29-16-13-27(14-17-29)15-18-31-26(9)35(52-39(48)24(5)6)32(36(34(31)41(42,43)44)53-40(49)25(7)8)19-20-33(45)28-11-10-12-30(21-28)51-38(47)23(3)4/h10-14,16-17,19-21H,1,3,5,7H2,2,4,6,8-9H3
InChIKeyCTBYZEUMHADTRS-UHFFFAOYSA-N
MW726.70 g/mol
LogP8.24
Rot. Bonds11

About [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate

[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123268252) has the molecular formula C41H33F3O9 and a molecular weight of 726.70 g/mol. Its IUPAC name is [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
PubChem CID123268252
Molecular FormulaC41H33F3O9
Molecular Weight726.70 g/mol
Exact Mass726.21
IUPAC Name[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2c(C)c(OC(=O)C(=C)C)c(C=CC(=O)c3cccc(OC(=O)C(=C)C)c3)c(OC(=O)C(=C)C)c2C(F)(F)F)cc1
InChIInChI=1S/C41H33F3O9/c1-22(2)37(46)50-29-16-13-27(14-17-29)15-18-31-26(9)35(52-39(48)24(5)6)32(36(34(31)41(42,43)44)53-40(49)25(7)8)19-20-33(45)28-11-10-12-30(21-28)51-38(47)23(3)4/h10-14,16-17,19-21H,1,3,5,7H2,2,4,6,8-9H3
InChIKeyCTBYZEUMHADTRS-UHFFFAOYSA-N
XLogP8.24
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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
[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
[(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-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethynyl]-2,6-di(prop-2-enoyloxy)-3-(trifluoromethyl)phenyl] 4-prop-2-enoyloxybenzoate
CID 118605761
[4-[(Z)-3-oxo-3-phenylprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 70479424
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
[4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123826970
[(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-[3-methyl-2,6-bis(2-methylprop-2-enoyloxy)-4-[2-(4-prop-2-enoyloxyphenyl)ethynyl]phenyl]ethenyl 4-prop-2-enoyloxybenzoate
CID 123454697
[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-[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
[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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate (CID 123268252) is [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C#Cc2c(C)c(OC(=O)C(=C)C)c(C=CC(=O)c3cccc(OC(=O)C(=C)C)c3)c(OC(=O)C(=C)C)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is CTBYZEUMHADTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33F3O9/c1-22(2)37(46)50-29-16-13-27(14-17-29)15-18-31-26(9)35(52-39(48)24(5)6)32(36(34(31)41(42,43)44)53-40(49)25(7)8)19-20-33(45)28-11-10-12-30(21-28)51-38(47)23(3)4/h10-14,16-17,19-21H,1,3,5,7H2,2,4,6,8-9H3.
What are the key properties of [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate?
[4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 726.70 g/mol, XLogP of 8.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-methyl-3,5-bis(2-methylprop-2-enoyloxy)-4-[3-[3-(2-methylprop-2-enoyloxy)phenyl]-3-oxoprop-1-enyl]-6-(trifluoromethyl)phenyl]ethynyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123268252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).