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

C26H34ClNO3 — CID 20803746

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

3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20803746) has the molecular formula C26H34ClNO3 and a molecular weight of 444.02 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20803746
• Molecular Formula: C26H34ClNO3
• Molecular Weight: 444.02 g/mol
• Exact Mass: 443.22
• IUPAC Name: 3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: C/C=C/COC1C(OCCCC)c2cc(NCc3cccc(Cl)c3)ccc2OC1(C)C
• InChI: InChI=1S/C26H34ClNO3/c1-5-7-14-29-24-22-17-21(28-18-19-10-9-11-20(27)16-19)12-13-23(22)31-26(3,4)25(24)30-15-8-6-2/h6,8-13,16-17,24-25,28H,5,7,14-15,18H2,1-4H3/b8-6+
• InChIKey: ASALQTYTUPRNDW-SOFGYWHQSA-N
• XLogP: 6.94
• 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	444.02
LogP ≤ 5	6.94
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-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20803746) is 3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is C/C=C/COC1C(OCCCC)c2cc(NCc3cccc(Cl)c3)ccc2OC1(C)C.

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

The InChIKey is ASALQTYTUPRNDW-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H34ClNO3/c1-5-7-14-29-24-22-17-21(28-18-19-10-9-11-20(27)16-19)12-13-23(22)31-26(3,4)25(24)30-15-8-6-2/h6,8-13,16-17,24-25,28H,5,7,14-15,18H2,1-4H3/b8-6+.

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

3-[(E)-but-2-enoxy]-4-butoxy-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 444.02 g/mol, XLogP of 6.94, 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-[(3-chlorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).