[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate

C21H18F3NO6S — CID 122472910

IUPAC[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(\c1c(-c2ccccc2)c2ccc(OC)cc2oc1=O)C(F)(F)F
InChIInChI=1S/C21H18F3NO6S/c1-3-11-32(27,28)31-25-19(21(22,23)24)18-17(13-7-5-4-6-8-13)15-10-9-14(29-2)12-16(15)30-20(18)26/h4-10,12H,3,11H2,1-2H3/b25-19+
InChIKeyYWMDCCJGFAAFIW-NCELDCMTSA-N
MW469.44 g/mol
LogP4.49
Rot. Bonds7

About [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate

[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate (PubChem CID 122472910) has the molecular formula C21H18F3NO6S and a molecular weight of 469.44 g/mol. Its IUPAC name is [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate.

Molecular Properties

Compound Name[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate
PubChem CID122472910
Molecular FormulaC21H18F3NO6S
Molecular Weight469.44 g/mol
Exact Mass469.08
IUPAC Name[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate
SMILESCCCS(=O)(=O)O/N=C(\c1c(-c2ccccc2)c2ccc(OC)cc2oc1=O)C(F)(F)F
InChIInChI=1S/C21H18F3NO6S/c1-3-11-32(27,28)31-25-19(21(22,23)24)18-17(13-7-5-4-6-8-13)15-10-9-14(29-2)12-16(15)30-20(18)26/h4-10,12H,3,11H2,1-2H3/b25-19+
InChIKeyYWMDCCJGFAAFIW-NCELDCMTSA-N
XLogP4.49
TPSA95.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-1-[7-(hydroxymethyl)-2-oxo-4-phenylchromen-3-yl]ethylideneamino] propane-1-sulfonate
CID 134166106
[(E)-[2,2,2-trifluoro-1-(2-oxochromen-3-yl)ethylidene]amino] propane-1-sulfonate
CID 122472899
7-methoxy-N,N-dimethyl-2-oxo-4-phenylchromene-3-carboxamide
CID 177461075
7-ethoxy-3-(4-methoxyphenyl)-4-phenylchromen-2-one
CID 5038923
[(E)-[2,2,2-trifluoro-1-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)ethylidene]amino] propane-1-sulfonate
CID 122472906
[(Z)-[2,2,2-trifluoro-1-(4-propoxyphenyl)ethylidene]amino] propane-1-sulfonate
CID 58836333
7-methoxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
CID 746442
[[1-[4-[3-[4-[N-ethylsulfonyloxy-C-(trifluoromethyl)carbonimidoyl]phenoxy]propoxy]phenyl]-2,2,2-trifluoroethylidene]amino] propane-1-sulfonate
CID 76835630
6-methoxy-2-methyl-3-phenyl-1-benzofuran
CID 3448866
methyl 7-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxo-4-phenylchromene-3-carboxylate
CID 101107810
2-bromo-6-methoxy-3-phenyl-1-benzofuran
CID 21436790
europium;4-hydroxy-7-methoxy-3-(2,2,2-trifluoroacetyl)chromen-2-one;dihydrate
CID 177066413

Frequently Asked Questions

What is the IUPAC name of [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate?
The IUPAC name of [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate (CID 122472910) is [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate.
What is the SMILES notation for [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate?
The canonical SMILES for [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate is CCCS(=O)(=O)O/N=C(\c1c(-c2ccccc2)c2ccc(OC)cc2oc1=O)C(F)(F)F.
What is the InChIKey of [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate?
The InChIKey is YWMDCCJGFAAFIW-NCELDCMTSA-N. The full InChI is InChI=1S/C21H18F3NO6S/c1-3-11-32(27,28)31-25-19(21(22,23)24)18-17(13-7-5-4-6-8-13)15-10-9-14(29-2)12-16(15)30-20(18)26/h4-10,12H,3,11H2,1-2H3/b25-19+.
What are the key properties of [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate?
[(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate has a molecular weight of 469.44 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[2,2,2-trifluoro-1-(7-methoxy-2-oxo-4-phenylchromen-3-yl)ethylidene]amino] propane-1-sulfonate is sourced from PubChem (CID 122472910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).