1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea

C18H18FN3O2Se — CID 155561225

IUPAC1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESCCOc1ccc(NC(=O)N/N=C2\CC[Se]c3ccc(F)cc32)cc1
InChIInChI=1S/C18H18FN3O2Se/c1-2-24-14-6-4-13(5-7-14)20-18(23)22-21-16-9-10-25-17-8-3-12(19)11-15(16)17/h3-8,11H,2,9-10H2,1H3,(H2,20,22,23)/b21-16+
InChIKeyQJIGYFXYUWEXKI-LTGZKZEYSA-N
MW406.32 g/mol
LogP2.90
Rot. Bonds4

About 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea

1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (PubChem CID 155561225) has the molecular formula C18H18FN3O2Se and a molecular weight of 406.32 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
PubChem CID155561225
Molecular FormulaC18H18FN3O2Se
Molecular Weight406.32 g/mol
Exact Mass407.05
IUPAC Name1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea
SMILESCCOc1ccc(NC(=O)N/N=C2\CC[Se]c3ccc(F)cc32)cc1
InChIInChI=1S/C18H18FN3O2Se/c1-2-24-14-6-4-13(5-7-14)20-18(23)22-21-16-9-10-25-17-8-3-12(19)11-15(16)17/h3-8,11H,2,9-10H2,1H3,(H2,20,22,23)/b21-16+
InChIKeyQJIGYFXYUWEXKI-LTGZKZEYSA-N
XLogP2.90
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea (CID 155561225) is 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is CCOc1ccc(NC(=O)N/N=C2\CC[Se]c3ccc(F)cc32)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
The InChIKey is QJIGYFXYUWEXKI-LTGZKZEYSA-N. The full InChI is InChI=1S/C18H18FN3O2Se/c1-2-24-14-6-4-13(5-7-14)20-18(23)22-21-16-9-10-25-17-8-3-12(19)11-15(16)17/h3-8,11H,2,9-10H2,1H3,(H2,20,22,23)/b21-16+.
What are the key properties of 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea?
1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea has a molecular weight of 406.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[(E)-(6-fluoro-2,3-dihydroselenochromen-4-ylidene)amino]urea is sourced from PubChem (CID 155561225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).