2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene

C31H37FN2O — CID 145186840

About 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene

2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene (PubChem CID 145186840) has the molecular formula C31H37FN2O and a molecular weight of 472.65 g/mol. Its IUPAC name is 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene.

Molecular Properties

• Compound Name: 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene
• PubChem CID: 145186840
• Molecular Formula: C31H37FN2O
• Molecular Weight: 472.65 g/mol
• Exact Mass: 472.29
• IUPAC Name: 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene
• SMILES: C/C=C\C=C(/N)c1ccccc1N.C=C/C=C\C.CC.Cc1c(F)ccc2c1oc1ccccc12
• InChI: InChI=1S/C13H9FO.C11H14N2.C5H8.C2H6/c1-8-11(14)7-6-10-9-4-2-3-5-12(9)15-13(8)10;1-2-3-7-10(12)9-6-4-5-8-11(9)13;1-3-5-4-2;1-2/h2-7H,1H3;2-8H,12-13H2,1H3;3-5H,1H2,2H3;1-2H3/b;3-2-,10-7-;5-4-
• InChIKey: ISYQVOHMUMRZBZ-DZILIRHKSA-N
• XLogP: 8.95
• TPSA: 65.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.65
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene?

The IUPAC name of 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene (CID 145186840) is 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene.

What is the SMILES notation for 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene?

The canonical SMILES for 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene is C/C=C\C=C(/N)c1ccccc1N.C=C/C=C\C.CC.Cc1c(F)ccc2c1oc1ccccc12.

What is the InChIKey of 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene?

The InChIKey is ISYQVOHMUMRZBZ-DZILIRHKSA-N. The full InChI is InChI=1S/C13H9FO.C11H14N2.C5H8.C2H6/c1-8-11(14)7-6-10-9-4-2-3-5-12(9)15-13(8)10;1-2-3-7-10(12)9-6-4-5-8-11(9)13;1-3-5-4-2;1-2/h2-7H,1H3;2-8H,12-13H2,1H3;3-5H,1H2,2H3;1-2H3/b;3-2-,10-7-;5-4-;.

What are the key properties of 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene?

2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene has a molecular weight of 472.65 g/mol, XLogP of 8.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z,3Z)-1-aminopenta-1,3-dienyl]aniline;ethane;3-fluoro-4-methyldibenzofuran;(3Z)-penta-1,3-diene is sourced from PubChem (CID 145186840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).