3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine

C34H36FNO4 — CID 20803614

About 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine

3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20803614) has the molecular formula C34H36FNO4 and a molecular weight of 541.66 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• PubChem CID: 20803614
• Molecular Formula: C34H36FNO4
• Molecular Weight: 541.66 g/mol
• Exact Mass: 541.26
• IUPAC Name: 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
• SMILES: COc1ccc(CNc2ccc3c(c2)C(OCCc2ccccc2)C(OCc2ccc(F)cc2)C(C)(C)O3)cc1
• InChI: InChI=1S/C34H36FNO4/c1-34(2)33(39-23-26-9-13-27(35)14-10-26)32(38-20-19-24-7-5-4-6-8-24)30-21-28(15-18-31(30)40-34)36-22-25-11-16-29(37-3)17-12-25/h4-18,21,32-33,36H,19-20,22-23H2,1-3H3
• InChIKey: AGUIFNXBYAKIGA-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.66
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine (CID 20803614) is 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is COc1ccc(CNc2ccc3c(c2)C(OCCc2ccccc2)C(OCc2ccc(F)cc2)C(C)(C)O3)cc1.

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

The InChIKey is AGUIFNXBYAKIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FNO4/c1-34(2)33(39-23-26-9-13-27(35)14-10-26)32(38-20-19-24-7-5-4-6-8-24)30-21-28(15-18-31(30)40-34)36-22-25-11-16-29(37-3)17-12-25/h4-18,21,32-33,36H,19-20,22-23H2,1-3H3.

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

3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 541.66 g/mol, XLogP of 7.50, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-fluorophenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).