N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine

C32H34FNO3 — CID 20804702

About N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (PubChem CID 20804702) has the molecular formula C32H34FNO3 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• PubChem CID: 20804702
• Molecular Formula: C32H34FNO3
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.25
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
• SMILES: CC(C)OC1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)C1OCc1ccc2ccccc2c1
• InChI: InChI=1S/C32H34FNO3/c1-21(2)36-30-28-18-27(34-19-22-10-13-26(33)14-11-22)15-16-29(28)37-32(3,4)31(30)35-20-23-9-12-24-7-5-6-8-25(24)17-23/h5-18,21,30-31,34H,19-20H2,1-4H3
• InChIKey: LKVRNPOHSWKENC-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	7.81
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'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The IUPAC name of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine (CID 20804702) is N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine.

What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is CC(C)OC1c2cc(NCc3ccc(F)cc3)ccc2OC(C)(C)C1OCc1ccc2ccccc2c1.

What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

The InChIKey is LKVRNPOHSWKENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FNO3/c1-21(2)36-30-28-18-27(34-19-22-10-13-26(33)14-11-22)15-16-29(28)37-32(3,4)31(30)35-20-23-9-12-24-7-5-6-8-25(24)17-23/h5-18,21,30-31,34H,19-20H2,1-4H3.

What are the key properties of N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine?

N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine has a molecular weight of 499.63 g/mol, XLogP of 7.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-4-propan-2-yloxy-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20804702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).