[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate

C23H18F3NO5S — CID 134229858

IUPAC[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESNC(=O)/C=C/c1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H18F3NO5S/c24-23(25,26)33(29,30)32-20-10-11-21(18(14-20)9-12-22(27)28)17-7-4-8-19(13-17)31-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,27,28)/b12-9+
InChIKeyWAWPVLFYNSGEFN-FMIVXFBMSA-N
MW477.46 g/mol
LogP4.66
Rot. Bonds8

About [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate

[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate (PubChem CID 134229858) has the molecular formula C23H18F3NO5S and a molecular weight of 477.46 g/mol. Its IUPAC name is [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
PubChem CID134229858
Molecular FormulaC23H18F3NO5S
Molecular Weight477.46 g/mol
Exact Mass477.09
IUPAC Name[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate
SMILESNC(=O)/C=C/c1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C23H18F3NO5S/c24-23(25,26)33(29,30)32-20-10-11-21(18(14-20)9-12-22(27)28)17-7-4-8-19(13-17)31-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,27,28)/b12-9+
InChIKeyWAWPVLFYNSGEFN-FMIVXFBMSA-N
XLogP4.66
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-nitrophenyl)phenyl] trifluoromethanesulfonate
CID 142751693
(E)-3-[2-(3-formylphenyl)-5-(trifluoromethylsulfonyloxy)phenyl]prop-2-enoic acid
CID 88879453
5-phenylmethoxy-2-[3-(trifluoromethoxy)phenyl]aniline
CID 172674848
(E)-3-[2-(3-formyl-4-pyridin-3-ylphenyl)-5-phenylmethoxyphenyl]prop-2-enoic acid
CID 87293717
2-(3-phenylmethoxyphenyl)-4-(trifluoromethyl)benzoic acid
CID 172648598
3,4-difluoro-5-(3-phenylmethoxyphenyl)benzamide
CID 172648851
(6-phenylmethoxy-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate
CID 129096575
1-(1H-indol-6-yl)-7-(2-phenyl-5-phenylmethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67106306
3-(4-phenylmethoxyphenyl)benzamide
CID 152538567
2-methyl-3-(3-phenylmethoxyphenyl)benzoic acid
CID 53228681
methyl 4-phenylmethoxy-2-(trifluoromethylsulfonyloxy)benzoate
CID 10739136
4-(3-phenylmethoxyphenyl)pyridine-3-carboxylic acid
CID 53229665

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate (CID 134229858) is [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate is NC(=O)/C=C/c1cc(OS(=O)(=O)C(F)(F)F)ccc1-c1cccc(OCc2ccccc2)c1.
What is the InChIKey of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate?
The InChIKey is WAWPVLFYNSGEFN-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H18F3NO5S/c24-23(25,26)33(29,30)32-20-10-11-21(18(14-20)9-12-22(27)28)17-7-4-8-19(13-17)31-15-16-5-2-1-3-6-16/h1-14H,15H2,(H2,27,28)/b12-9+.
What are the key properties of [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate?
[3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate has a molecular weight of 477.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-amino-3-oxoprop-1-enyl]-4-(3-phenylmethoxyphenyl)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 134229858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).