1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine

C28H31NO3 — CID 18355487

About 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine

1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine (PubChem CID 18355487) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
• PubChem CID: 18355487
• Molecular Formula: C28H31NO3
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.23
• IUPAC Name: 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
• SMILES: COc1ccc2c(c1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2
• InChI: InChI=1S/C28H31NO3/c1-30-24-13-14-27-25(19-24)28(26(20-32-27)21-7-3-2-4-8-21)22-9-11-23(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,26,28H,5-6,15-18,20H2,1H3
• InChIKey: VSOUJZJZNAEOMO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?

The IUPAC name of 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine (CID 18355487) is 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine.

What is the SMILES notation for 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?

The canonical SMILES for 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine is COc1ccc2c(c1)C(c1ccc(OCCN3CCCC3)cc1)C(c1ccccc1)CO2.

What is the InChIKey of 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?

The InChIKey is VSOUJZJZNAEOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO3/c1-30-24-13-14-27-25(19-24)28(26(20-32-27)21-7-3-2-4-8-21)22-9-11-23(12-10-22)31-18-17-29-15-5-6-16-29/h2-4,7-14,19,26,28H,5-6,15-18,20H2,1H3.

What are the key properties of 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine?

1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine has a molecular weight of 429.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(6-methoxy-3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine is sourced from PubChem (CID 18355487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).