methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

C22H17F3N2O5 — CID 176709171

IUPACmethyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(OC(F)(F)F)cc2)C1=O)C(=O)OC
InChIInChI=1S/C22H17F3N2O5/c1-12(21(30)31-3)26-19(28)13(2)27-11-18-16(5-4-6-17(18)20(27)29)14-7-9-15(10-8-14)32-22(23,24)25/h4-10H,1-2,11H2,3H3,(H,26,28)
InChIKeyNBFIRUTUQSLTHW-UHFFFAOYSA-N
MW446.38 g/mol
LogP3.52
Rot. Bonds6

About methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate

methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (PubChem CID 176709171) has the molecular formula C22H17F3N2O5 and a molecular weight of 446.38 g/mol. Its IUPAC name is methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
PubChem CID176709171
Molecular FormulaC22H17F3N2O5
Molecular Weight446.38 g/mol
Exact Mass446.11
IUPAC Namemethyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate
SMILESC=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(OC(F)(F)F)cc2)C1=O)C(=O)OC
InChIInChI=1S/C22H17F3N2O5/c1-12(21(30)31-3)26-19(28)13(2)27-11-18-16(5-4-6-17(18)20(27)29)14-7-9-15(10-8-14)32-22(23,24)25/h4-10H,1-2,11H2,3H3,(H,26,28)
InChIKeyNBFIRUTUQSLTHW-UHFFFAOYSA-N
XLogP3.52
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The IUPAC name of methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate (CID 176709171) is methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate.
What is the SMILES notation for methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The canonical SMILES for methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is C=C(NC(=O)C(=C)N1Cc2c(cccc2-c2ccc(OC(F)(F)F)cc2)C1=O)C(=O)OC.
What is the InChIKey of methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
The InChIKey is NBFIRUTUQSLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O5/c1-12(21(30)31-3)26-19(28)13(2)27-11-18-16(5-4-6-17(18)20(27)29)14-7-9-15(10-8-14)32-22(23,24)25/h4-10H,1-2,11H2,3H3,(H,26,28).
What are the key properties of methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate?
methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate has a molecular weight of 446.38 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-oxo-7-[4-(trifluoromethoxy)phenyl]-1H-isoindol-2-yl]prop-2-enoylamino]prop-2-enoate is sourced from PubChem (CID 176709171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).