phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate

C25H18F4O3 — CID 173335909

IUPACphenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate
SMILESCOC=C(C=C(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1)C(=O)Oc1ccccc1
InChIInChI=1S/C25H18F4O3/c1-31-16-20(24(30)32-22-11-3-2-4-12-22)15-23(26)19-9-5-7-17(13-19)18-8-6-10-21(14-18)25(27,28)29/h2-16H,1H3
InChIKeyLOFPSXOHNPXLLJ-UHFFFAOYSA-N
MW442.41 g/mol
LogP6.82
Rot. Bonds6

About phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate

phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate (PubChem CID 173335909) has the molecular formula C25H18F4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate.

Molecular Properties

Compound Namephenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate
PubChem CID173335909
Molecular FormulaC25H18F4O3
Molecular Weight442.41 g/mol
Exact Mass442.12
IUPAC Namephenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate
SMILESCOC=C(C=C(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1)C(=O)Oc1ccccc1
InChIInChI=1S/C25H18F4O3/c1-31-16-20(24(30)32-22-11-3-2-4-12-22)15-23(26)19-9-5-7-17(13-19)18-8-6-10-21(14-18)25(27,28)29/h2-16H,1H3
InChIKeyLOFPSXOHNPXLLJ-UHFFFAOYSA-N
XLogP6.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.41
LogP ≤ 56.82
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-[2-fluoro-2-[3-[3-(trifluoromethyl)phenyl]phenyl]ethenyl]phenyl]-3-methoxyprop-2-enoate
CID 139629492
phenyl-[4-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 132564507
3-[3-(trifluoromethyl)phenyl]benzoate
CID 7021706
N,N-dimethyl-3-[3-(trifluoromethyl)phenyl]benzamide
CID 166329824
2-methyl-1-[3-[3-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 94301681
methyl 4-[3-(trifluoromethyl)phenyl]benzoate
CID 1393419
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
[3-(trifluoromethyl)phenyl] 2-methylprop-2-enoate
CID 72524575
(2E)-2-hydroxyimino-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 87919626
CID 132967041
CID 132967041
2-methoxy-4-[3-(trifluoromethyl)phenyl]benzoic acid
CID 53227617
methyl 4-oxo-4-phenyl-2-[3-(trifluoromethyl)anilino]but-2-enoate
CID 3124212

Frequently Asked Questions

What is the IUPAC name of phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate?
The IUPAC name of phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate (CID 173335909) is phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate.
What is the SMILES notation for phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate?
The canonical SMILES for phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate is COC=C(C=C(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate?
The InChIKey is LOFPSXOHNPXLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4O3/c1-31-16-20(24(30)32-22-11-3-2-4-12-22)15-23(26)19-9-5-7-17(13-19)18-8-6-10-21(14-18)25(27,28)29/h2-16H,1H3.
What are the key properties of phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate?
phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate has a molecular weight of 442.41 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-fluoro-2-(methoxymethylidene)-4-[3-[3-(trifluoromethyl)phenyl]phenyl]but-3-enoate is sourced from PubChem (CID 173335909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).