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

C42H35F3O10 — CID 123920803

IUPAC1-[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
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2c(OC(=O)C(=C)C)c(C)c(C=C(C)OC(=O)c3ccc(OC(=O)C(=C)C)cc3)c(OC(=O)C(=C)C)c2C(F)(F)F)cc1
InChIInChI=1S/C42H35F3O10/c1-22(2)37(46)52-30-16-11-28(12-17-30)13-20-32-34(42(43,44)45)36(55-40(49)25(7)8)33(27(10)35(32)54-39(48)24(5)6)21-26(9)51-41(50)29-14-18-31(19-15-29)53-38(47)23(3)4/h11-12,14-19,21H,1,3,5,7H2,2,4,6,8-10H3
InChIKeyQYLVIXSHWODPDX-UHFFFAOYSA-N
MW756.73 g/mol
LogP8.56
Rot. Bonds11

About 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

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 (PubChem CID 123920803) has the molecular formula C42H35F3O10 and a molecular weight of 756.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID123920803
Molecular FormulaC42H35F3O10
Molecular Weight756.73 g/mol
Exact Mass756.22
IUPAC Name1-[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
SMILESC=C(C)C(=O)Oc1ccc(C#Cc2c(OC(=O)C(=C)C)c(C)c(C=C(C)OC(=O)c3ccc(OC(=O)C(=C)C)cc3)c(OC(=O)C(=C)C)c2C(F)(F)F)cc1
InChIInChI=1S/C42H35F3O10/c1-22(2)37(46)52-30-16-11-28(12-17-30)13-20-32-34(42(43,44)45)36(55-40(49)25(7)8)33(27(10)35(32)54-39(48)24(5)6)21-26(9)51-41(50)29-14-18-31(19-15-29)53-38(47)23(3)4/h11-12,14-19,21H,1,3,5,7H2,2,4,6,8-10H3
InChIKeyQYLVIXSHWODPDX-UHFFFAOYSA-N
XLogP8.56
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.73
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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-[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
[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-[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
[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
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
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-[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-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 118147467
[4-(4-phenylbuta-1,3-diynyl)phenyl] 2-methylprop-2-enoate
CID 150592906
[4-[4-(2-methylprop-2-enoyloxy)benzoyl]phenyl] 2-methylprop-2-enoate
CID 86688842
[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)Oc1ccc(C#Cc2c(OC(=O)C(=C)C)c(C)c(C=C(C)OC(=O)c3ccc(OC(=O)C(=C)C)cc3)c(OC(=O)C(=C)C)c2C(F)(F)F)cc1.
What is the InChIKey of 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?
The InChIKey is QYLVIXSHWODPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35F3O10/c1-22(2)37(46)52-30-16-11-28(12-17-30)13-20-32-34(42(43,44)45)36(55-40(49)25(7)8)33(27(10)35(32)54-39(48)24(5)6)21-26(9)51-41(50)29-14-18-31(19-15-29)53-38(47)23(3)4/h11-12,14-19,21H,1,3,5,7H2,2,4,6,8-10H3.
What are the key properties of 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?
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 has a molecular weight of 756.73 g/mol, XLogP of 8.56, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123920803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).