5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride

C33H36FN3 — CID 134555749

IUPAC5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride
SMILESC=C(/C=C/CNCc1ccc(/C(=C(\c2ccccc2)C2CC2)c2ccc(C)c(/C(F)=N/C)c2)cc1)NC
InChIInChI=1S/C33H36FN3/c1-23-12-15-29(21-30(23)33(34)36-4)32(31(28-18-19-28)26-10-6-5-7-11-26)27-16-13-25(14-17-27)22-37-20-8-9-24(2)35-3/h5-17,21,28,35,37H,2,18-20,22H2,1,3-4H3/b9-8+,32-31-,36-33-
InChIKeyLXVMHSXRGCAQJR-OBIUNZHQSA-N
MW493.67 g/mol
LogP7.09
Rot. Bonds11

About 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride

5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride (PubChem CID 134555749) has the molecular formula C33H36FN3 and a molecular weight of 493.67 g/mol. Its IUPAC name is 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride.

Molecular Properties

Compound Name5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride
PubChem CID134555749
Molecular FormulaC33H36FN3
Molecular Weight493.67 g/mol
Exact Mass493.29
IUPAC Name5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride
SMILESC=C(/C=C/CNCc1ccc(/C(=C(\c2ccccc2)C2CC2)c2ccc(C)c(/C(F)=N/C)c2)cc1)NC
InChIInChI=1S/C33H36FN3/c1-23-12-15-29(21-30(23)33(34)36-4)32(31(28-18-19-28)26-10-6-5-7-11-26)27-16-13-25(14-17-27)22-37-20-8-9-24(2)35-3/h5-17,21,28,35,37H,2,18-20,22H2,1,3-4H3/b9-8+,32-31-,36-33-
InChIKeyLXVMHSXRGCAQJR-OBIUNZHQSA-N
XLogP7.09
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride?
The IUPAC name of 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride (CID 134555749) is 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride.
What is the SMILES notation for 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride?
The canonical SMILES for 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride is C=C(/C=C/CNCc1ccc(/C(=C(\c2ccccc2)C2CC2)c2ccc(C)c(/C(F)=N/C)c2)cc1)NC.
What is the InChIKey of 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride?
The InChIKey is LXVMHSXRGCAQJR-OBIUNZHQSA-N. The full InChI is InChI=1S/C33H36FN3/c1-23-12-15-29(21-30(23)33(34)36-4)32(31(28-18-19-28)26-10-6-5-7-11-26)27-16-13-25(14-17-27)22-37-20-8-9-24(2)35-3/h5-17,21,28,35,37H,2,18-20,22H2,1,3-4H3/b9-8+,32-31-,36-33-.
What are the key properties of 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride?
5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride has a molecular weight of 493.67 g/mol, XLogP of 7.09, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-cyclopropyl-1-[4-[[[(2E)-4-(methylamino)penta-2,4-dienyl]amino]methyl]phenyl]-2-phenylethenyl]-N,2-dimethylbenzenecarboximidoyl fluoride is sourced from PubChem (CID 134555749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).