ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate

C26H20F7NO3 — CID 176526242

IUPACethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(OC)cc1)(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccccc1
InChIInChI=1S/C26H20F7NO3/c1-3-37-24(35)25(16-7-5-4-6-8-16,14-13-15-9-11-17(36-2)12-10-15)34-23-21(29)19(27)18(26(31,32)33)20(28)22(23)30/h4-14,34H,3H2,1-2H3/b14-13+
InChIKeyGGPHUWYPAKQJIE-BUHFOSPRSA-N
MW527.44 g/mol
LogP6.85
Rot. Bonds8

About ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate

ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate (PubChem CID 176526242) has the molecular formula C26H20F7NO3 and a molecular weight of 527.44 g/mol. Its IUPAC name is ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
PubChem CID176526242
Molecular FormulaC26H20F7NO3
Molecular Weight527.44 g/mol
Exact Mass527.13
IUPAC Nameethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(OC)cc1)(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccccc1
InChIInChI=1S/C26H20F7NO3/c1-3-37-24(35)25(16-7-5-4-6-8-16,14-13-15-9-11-17(36-2)12-10-15)34-23-21(29)19(27)18(26(31,32)33)20(28)22(23)30/h4-14,34H,3H2,1-2H3/b14-13+
InChIKeyGGPHUWYPAKQJIE-BUHFOSPRSA-N
XLogP6.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.44
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
The IUPAC name of ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate (CID 176526242) is ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate.
What is the SMILES notation for ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
The canonical SMILES for ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate is CCOC(=O)C(/C=C/c1ccc(OC)cc1)(Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F)c1ccccc1.
What is the InChIKey of ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
The InChIKey is GGPHUWYPAKQJIE-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H20F7NO3/c1-3-37-24(35)25(16-7-5-4-6-8-16,14-13-15-9-11-17(36-2)12-10-15)34-23-21(29)19(27)18(26(31,32)33)20(28)22(23)30/h4-14,34H,3H2,1-2H3/b14-13+.
What are the key properties of ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate?
ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate has a molecular weight of 527.44 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4-methoxyphenyl)-2-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]but-3-enoate is sourced from PubChem (CID 176526242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).