[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate

C25H18F6O2 — CID 118147467

IUPAC[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C25H18F6O2/c1-14(2)23(32)33-18-10-8-17(9-11-18)20-13-12-19(16-6-4-15(3)5-7-16)21(24(26,27)28)22(20)25(29,30)31/h4-13H,1H2,2-3H3
InChIKeySSGDKVIBGLQDRF-UHFFFAOYSA-N
MW464.41 g/mol
LogP7.85
Rot. Bonds4

About [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 118147467) has the molecular formula C25H18F6O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID118147467
Molecular FormulaC25H18F6O2
Molecular Weight464.41 g/mol
Exact Mass464.12
IUPAC Name[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1
InChIInChI=1S/C25H18F6O2/c1-14(2)23(32)33-18-10-8-17(9-11-18)20-13-12-19(16-6-4-15(3)5-7-16)21(24(26,27)28)22(20)25(29,30)31/h4-13H,1H2,2-3H3
InChIKeySSGDKVIBGLQDRF-UHFFFAOYSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.41
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[2,5-dimethyl-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 135130109
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[4-methoxy-7-(2-methylprop-2-enoyloxy)-6-(trifluoromethyl)dibenzothiophen-3-yl]phenyl] 2-methylprop-2-enoate
CID 170022636
[4-(4-methylnaphthalen-1-yl)phenyl] 2-methylprop-2-enoate
CID 146664163
[4-[2-amino-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 163691270
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-(4-methylphenyl)-3-prop-2-enoyloxyphenyl] 2-methylprop-2-enoate
CID 141316940
[4-[2-fluoro-4-[2-[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-2,6-dimethylphenyl]propan-2-yloxy]phenyl]phenyl] 2-methylprop-2-enoate
CID 155219909
[4-[4-(2,4-dimethylphenyl)-N-[4-[2-[4-[4-(2,4-dimethylphenyl)-N-[4-(2-methylprop-2-enoyloxy)phenyl]anilino]phenyl]propan-2-yl]phenyl]anilino]phenyl] 2-methylprop-2-enoate
CID 58205422
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[3-fluoro-4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 134268782
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate (CID 118147467) is [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C)cc3)c(C(F)(F)F)c2C(F)(F)F)cc1.
What is the InChIKey of [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is SSGDKVIBGLQDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6O2/c1-14(2)23(32)33-18-10-8-17(9-11-18)20-13-12-19(16-6-4-15(3)5-7-16)21(24(26,27)28)22(20)25(29,30)31/h4-13H,1H2,2-3H3.
What are the key properties of [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 464.41 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-methylphenyl)-2,3-bis(trifluoromethyl)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 118147467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).