diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate

C18H16F3NO6 — CID 10572990

IUPACdiethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)OCC
InChIInChI=1S/C18H16F3NO6/c1-3-26-16(24)12(17(25)27-4-2)9-22-10-5-6-11-13(18(19,20)21)8-15(23)28-14(11)7-10/h5-9,22H,3-4H2,1-2H3
InChIKeyZZUBKZCCIDEYMT-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.23
Rot. Bonds6

About diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate

diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate (PubChem CID 10572990) has the molecular formula C18H16F3NO6 and a molecular weight of 399.32 g/mol. Its IUPAC name is diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
PubChem CID10572990
Molecular FormulaC18H16F3NO6
Molecular Weight399.32 g/mol
Exact Mass399.09
IUPAC Namediethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)OCC
InChIInChI=1S/C18H16F3NO6/c1-3-26-16(24)12(17(25)27-4-2)9-22-10-5-6-11-13(18(19,20)21)8-15(23)28-14(11)7-10/h5-9,22H,3-4H2,1-2H3
InChIKeyZZUBKZCCIDEYMT-UHFFFAOYSA-N
XLogP3.23
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate?
The IUPAC name of diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate (CID 10572990) is diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate?
The canonical SMILES for diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate is CCOC(=O)C(=CNc1ccc2c(C(F)(F)F)cc(=O)oc2c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate?
The InChIKey is ZZUBKZCCIDEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO6/c1-3-26-16(24)12(17(25)27-4-2)9-22-10-5-6-11-13(18(19,20)21)8-15(23)28-14(11)7-10/h5-9,22H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate?
diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate has a molecular weight of 399.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]methylidene]propanedioate is sourced from PubChem (CID 10572990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).