[4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate

C20H21F4NO7S — CID 23539483

IUPAC[4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H21F4NO7S/c1-19(2,3)31-18(26)25-14-7-6-11(8-13(14)21)12-9-16(30-5)17(10-15(12)29-4)32-33(27,28)20(22,23)24/h6-10H,1-5H3,(H,25,26)
InChIKeyGLTYVROBQRRSGS-UHFFFAOYSA-N
MW495.45 g/mol
LogP5.09
Rot. Bonds6

About [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate

[4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 23539483) has the molecular formula C20H21F4NO7S and a molecular weight of 495.45 g/mol. Its IUPAC name is [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID23539483
Molecular FormulaC20H21F4NO7S
Molecular Weight495.45 g/mol
Exact Mass495.10
IUPAC Name[4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)c(OC)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C20H21F4NO7S/c1-19(2,3)31-18(26)25-14-7-6-11(8-13(14)21)12-9-16(30-5)17(10-15(12)29-4)32-33(27,28)20(22,23)24/h6-10H,1-5H3,(H,25,26)
InChIKeyGLTYVROBQRRSGS-UHFFFAOYSA-N
XLogP5.09
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate (CID 23539483) is [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate is COc1cc(-c2ccc(NC(=O)OC(C)(C)C)c(F)c2)c(OC)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is GLTYVROBQRRSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4NO7S/c1-19(2,3)31-18(26)25-14-7-6-11(8-13(14)21)12-9-16(30-5)17(10-15(12)29-4)32-33(27,28)20(22,23)24/h6-10H,1-5H3,(H,25,26).
What are the key properties of [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate?
[4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 495.45 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 23539483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).