4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine

C43H33NO3 — CID 170543925

About 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine

4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine (PubChem CID 170543925) has the molecular formula C43H33NO3 and a molecular weight of 611.74 g/mol. Its IUPAC name is 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine
• PubChem CID: 170543925
• Molecular Formula: C43H33NO3
• Molecular Weight: 611.74 g/mol
• Exact Mass: 611.25
• IUPAC Name: 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine
• SMILES: C1=CC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)Oc2c(Oc3ccccc3)cc3c4ccccc4c4ccccc4c3c21
• InChI: InChI=1S/C43H33NO3/c1-3-11-30(12-4-1)43(31-19-21-32(22-20-31)44-25-27-45-28-26-44)24-23-38-41-37-18-10-9-16-35(37)34-15-7-8-17-36(34)39(41)29-40(42(38)47-43)46-33-13-5-2-6-14-33/h1-24,29H,25-28H2
• InChIKey: JJVFYYODOUCBDL-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.74
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine?

The IUPAC name of 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine (CID 170543925) is 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine.

What is the SMILES notation for 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine?

The canonical SMILES for 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine is C1=CC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)Oc2c(Oc3ccccc3)cc3c4ccccc4c4ccccc4c3c21.

What is the InChIKey of 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine?

The InChIKey is JJVFYYODOUCBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33NO3/c1-3-11-30(12-4-1)43(31-19-21-32(22-20-31)44-25-27-45-28-26-44)24-23-38-41-37-18-10-9-16-35(37)34-15-7-8-17-36(34)39(41)29-40(42(38)47-43)46-33-13-5-2-6-14-33/h1-24,29H,25-28H2.

What are the key properties of 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine?

4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine has a molecular weight of 611.74 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(21-phenoxy-18-phenyl-19-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(22),2,4,6,8,10,12,14,16,20-decaen-18-yl)phenyl]morpholine is sourced from PubChem (CID 170543925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).