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

C34H41BrFNO4 — CID 20803537

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

3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20803537) has the molecular formula C34H41BrFNO4 and a molecular weight of 626.61 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20803537
• Molecular Formula: C34H41BrFNO4
• Molecular Weight: 626.61 g/mol
• Exact Mass: 625.22
• IUPAC Name: 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: COc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2ccc(Br)cc2F)C(C)(C)O3)cc1
• InChI: InChI=1S/C34H41BrFNO4/c1-34(2)33(40-22-25-11-12-26(35)19-30(25)36)32(39-18-17-23-7-5-4-6-8-23)29-20-27(13-16-31(29)41-34)37-21-24-9-14-28(38-3)15-10-24/h9-16,19-20,23,32-33,37H,4-8,17-18,21-22H2,1-3H3
• InChIKey: SGGLWEUWTGXZMP-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.61
LogP ≤ 5	8.99
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-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20803537) is 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is COc1ccc(CNc2ccc3c(c2)C(OCCC2CCCCC2)C(OCc2ccc(Br)cc2F)C(C)(C)O3)cc1.

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

The InChIKey is SGGLWEUWTGXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41BrFNO4/c1-34(2)33(40-22-25-11-12-26(35)19-30(25)36)32(39-18-17-23-7-5-4-6-8-23)29-20-27(13-16-31(29)41-34)37-21-24-9-14-28(38-3)15-10-24/h9-16,19-20,23,32-33,37H,4-8,17-18,21-22H2,1-3H3.

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

3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 626.61 g/mol, XLogP of 8.99, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-bromo-2-fluorophenyl)methoxy]-4-(2-cyclohexylethoxy)-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).