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

C30H34FNO3 — CID 20803778

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

3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20803778) has the molecular formula C30H34FNO3 and a molecular weight of 475.60 g/mol. Its IUPAC name is 3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20803778
• Molecular Formula: C30H34FNO3
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.25
• IUPAC Name: 3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• SMILES: C/C=C/COC1C(OCCc2ccccc2)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C
• InChI: InChI=1S/C30H34FNO3/c1-4-5-18-34-29-28(33-19-17-22-9-7-6-8-10-22)26-20-25(15-16-27(26)35-30(29,2)3)32-21-23-11-13-24(31)14-12-23/h4-16,20,28-29,32H,17-19,21H2,1-3H3/b5-4+
• InChIKey: XMKBUEVAVWRTLA-SNAWJCMRSA-N
• XLogP: 6.87
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	6.87
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20803778) is 3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is C/C=C/COC1C(OCCc2ccccc2)c2cc(NCc3ccc(F)cc3)ccc2OC1(C)C.

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

The InChIKey is XMKBUEVAVWRTLA-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H34FNO3/c1-4-5-18-34-29-28(33-19-17-22-9-7-6-8-10-22)26-20-25(15-16-27(26)35-30(29,2)3)32-21-23-11-13-24(31)14-12-23/h4-16,20,28-29,32H,17-19,21H2,1-3H3/b5-4+.

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

3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 475.60 g/mol, XLogP of 6.87, 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]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).