methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate

C26H20F4O3 — CID 139629492

IUPACmethyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C=C(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H20F4O3/c1-32-16-23(25(31)33-2)22-12-4-3-7-19(22)15-24(27)20-10-5-8-17(13-20)18-9-6-11-21(14-18)26(28,29)30/h3-16H,1-2H3
InChIKeyVANBOZUDIRNICY-UHFFFAOYSA-N
MW456.44 g/mol
LogP7.00
Rot. Bonds6

About methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate

methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 139629492) has the molecular formula C26H20F4O3 and a molecular weight of 456.44 g/mol. Its IUPAC name is methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate
PubChem CID139629492
Molecular FormulaC26H20F4O3
Molecular Weight456.44 g/mol
Exact Mass456.13
IUPAC Namemethyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate
SMILESCOC=C(C(=O)OC)c1ccccc1C=C(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C26H20F4O3/c1-32-16-23(25(31)33-2)22-12-4-3-7-19(22)15-24(27)20-10-5-8-17(13-20)18-9-6-11-21(14-18)26(28,29)30/h3-16H,1-2H3
InChIKeyVANBOZUDIRNICY-UHFFFAOYSA-N
XLogP7.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate
CID 173335909
ethyl 3-[2-[(E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenyl]-2-ethoxyprop-2-enoate
CID 139693295
methyl (E)-2-[2-[(E)-2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 67752211
methyl (E)-3-hydroxy-2-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 19020460
methyl 2-[2-[2-[5-bromo-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-fluoroethenyl]phenyl]-3-methoxyprop-2-enoate
CID 77348215
methyl 3-methoxy-2-[2-[2-(2-methylphenyl)ethenyl]phenyl]prop-2-enoate
CID 70350136
methyl 2-[3-(trifluoromethyl)phenyl]benzoate
CID 1393351
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
methyl 2-[2-[[2-amino-4-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]-3-methoxyprop-2-enoate
CID 54264337
methyl (E)-2-[2-(3-hydroxyprop-1-enyl)phenyl]-3-methoxyprop-2-enoate
CID 70290887
2-[(Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 12680860
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate (CID 139629492) is methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate is COC=C(C(=O)OC)c1ccccc1C=C(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
The InChIKey is VANBOZUDIRNICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4O3/c1-32-16-23(25(31)33-2)22-12-4-3-7-19(22)15-24(27)20-10-5-8-17(13-20)18-9-6-11-21(14-18)26(28,29)30/h3-16H,1-2H3.
What are the key properties of methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate?
methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 456.44 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 139629492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).