2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate

C26H25F2N3O2 — CID 169205417

IUPAC2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate
SMILESC=C=C1c2ccccc2C(=O)N1CCO/C(=N/C=C\C)C(=C)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H25F2N3O2/c1-5-15-29-24(18(3)30-20-13-11-19(12-14-20)26(4,27)28)33-17-16-31-23(6-2)21-9-7-8-10-22(21)25(31)32/h5,7-15,30H,2-3,16-17H2,1,4H3/b15-5-,29-24+
InChIKeyXJTMAAFQGQCOFQ-HDRNFQNTSA-N
MW449.50 g/mol
LogP5.95
Rot. Bonds8

About 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate

2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate (PubChem CID 169205417) has the molecular formula C26H25F2N3O2 and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate.

Molecular Properties

Compound Name2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate
PubChem CID169205417
Molecular FormulaC26H25F2N3O2
Molecular Weight449.50 g/mol
Exact Mass449.19
IUPAC Name2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate
SMILESC=C=C1c2ccccc2C(=O)N1CCO/C(=N/C=C\C)C(=C)Nc1ccc(C(C)(F)F)cc1
InChIInChI=1S/C26H25F2N3O2/c1-5-15-29-24(18(3)30-20-13-11-19(12-14-20)26(4,27)28)33-17-16-31-23(6-2)21-9-7-8-10-22(21)25(31)32/h5,7-15,30H,2-3,16-17H2,1,4H3/b15-5-,29-24+
InChIKeyXJTMAAFQGQCOFQ-HDRNFQNTSA-N
XLogP5.95
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate?
The IUPAC name of 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate (CID 169205417) is 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate.
What is the SMILES notation for 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate?
The canonical SMILES for 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate is C=C=C1c2ccccc2C(=O)N1CCO/C(=N/C=C\C)C(=C)Nc1ccc(C(C)(F)F)cc1.
What is the InChIKey of 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate?
The InChIKey is XJTMAAFQGQCOFQ-HDRNFQNTSA-N. The full InChI is InChI=1S/C26H25F2N3O2/c1-5-15-29-24(18(3)30-20-13-11-19(12-14-20)26(4,27)28)33-17-16-31-23(6-2)21-9-7-8-10-22(21)25(31)32/h5,7-15,30H,2-3,16-17H2,1,4H3/b15-5-,29-24+.
What are the key properties of 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate?
2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate has a molecular weight of 449.50 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethenylidene-3-oxoisoindol-2-yl)ethyl 2-[4-(1,1-difluoroethyl)anilino]-N-[(Z)-prop-1-enyl]prop-2-enimidate is sourced from PubChem (CID 169205417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).