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

C27H29ClFNO3 — CID 20803482

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

3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (PubChem CID 20803482) has the molecular formula C27H29ClFNO3 and a molecular weight of 469.98 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• PubChem CID: 20803482
• Molecular Formula: C27H29ClFNO3
• Molecular Weight: 469.98 g/mol
• Exact Mass: 469.18
• IUPAC Name: 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine
• SMILES: CCOC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1
• InChI: InChI=1S/C27H29ClFNO3/c1-4-31-25-23-15-22(30-16-18-7-6-10-21(29)14-18)11-12-24(23)33-27(2,3)26(25)32-17-19-8-5-9-20(28)13-19/h5-15,25-26,30H,4,16-17H2,1-3H3
• InChIKey: YQOQPUXZHSTUPY-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.98
LogP ≤ 5	6.93
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 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine?

The IUPAC name of 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine (CID 20803482) is 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine.

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

The canonical SMILES for 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is CCOC1c2cc(NCc3cccc(F)c3)ccc2OC(C)(C)C1OCc1cccc(Cl)c1.

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

The InChIKey is YQOQPUXZHSTUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFNO3/c1-4-31-25-23-15-22(30-16-18-7-6-10-21(29)14-18)11-12-24(23)33-27(2,3)26(25)32-17-19-8-5-9-20(28)13-19/h5-15,25-26,30H,4,16-17H2,1-3H3.

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

3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine has a molecular weight of 469.98 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)methoxy]-4-ethoxy-N-[(3-fluorophenyl)methyl]-2,2-dimethyl-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).