3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine

C26H34FNO3 — CID 20803748

About 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine

3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20803748) has the molecular formula C26H34FNO3 and a molecular weight of 427.56 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20803748
• Molecular Formula: C26H34FNO3
• Molecular Weight: 427.56 g/mol
• Exact Mass: 427.25
• IUPAC Name: 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: C/C=C/COC1C(OCCCC)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C
• InChI: InChI=1S/C26H34FNO3/c1-5-7-15-29-24-22-17-21(28-18-19-9-11-20(27)12-10-19)13-14-23(22)31-26(3,4)25(24)30-16-8-6-2/h6,8-14,17,24-25,28H,5,7,15-16,18H2,1-4H3/b8-6+
• InChIKey: LIXFDPKSWJFDFI-SOFGYWHQSA-N
• XLogP: 6.43
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20803748) is 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

What is the SMILES notation for 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The canonical SMILES for 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is C/C=C/COC1C(OCCCC)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C.

What is the InChIKey of 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The InChIKey is LIXFDPKSWJFDFI-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H34FNO3/c1-5-7-15-29-24-22-17-21(28-18-19-9-11-20(27)12-10-19)13-14-23(22)31-26(3,4)25(24)30-16-8-6-2/h6,8-14,17,24-25,28H,5,7,15-16,18H2,1-4H3/b8-6+.

What are the key properties of 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 427.56 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-but-2-enoxy]-4-butoxy-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).