4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

C43H40F3NO4 — CID 169307150

About 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine

4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (PubChem CID 169307150) has the molecular formula C43H40F3NO4 and a molecular weight of 691.79 g/mol. Its IUPAC name is 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• PubChem CID: 169307150
• Molecular Formula: C43H40F3NO4
• Molecular Weight: 691.79 g/mol
• Exact Mass: 691.29
• IUPAC Name: 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
• SMILES: CCC1(CC)c2cc(C(F)(F)F)ccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1
• InChI: InChI=1S/C43H40F3NO4/c1-5-41(6-2)37-25-29(43(44,45)46)11-17-34(37)38-33-18-16-32(49-4)26-36(33)40-35(39(38)41)19-20-42(51-40,28-9-14-31(48-3)15-10-28)27-7-12-30(13-8-27)47-21-23-50-24-22-47/h7-20,25-26H,5-6,21-24H2,1-4H3
• InChIKey: GJOKGZVQZVAOMO-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.79
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The IUPAC name of 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine (CID 169307150) is 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine.

What is the SMILES notation for 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The canonical SMILES for 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is CCC1(CC)c2cc(C(F)(F)F)ccc2-c2c1c1c(c3cc(OC)ccc23)OC(c2ccc(OC)cc2)(c2ccc(N3CCOCC3)cc2)C=C1.

What is the InChIKey of 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

The InChIKey is GJOKGZVQZVAOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F3NO4/c1-5-41(6-2)37-25-29(43(44,45)46)11-17-34(37)38-33-18-16-32(49-4)26-36(33)40-35(39(38)41)19-20-42(51-40,28-9-14-31(48-3)15-10-28)27-7-12-30(13-8-27)47-21-23-50-24-22-47/h7-20,25-26H,5-6,21-24H2,1-4H3.

What are the key properties of 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine?

4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine has a molecular weight of 691.79 g/mol, XLogP of 10.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine is sourced from PubChem (CID 169307150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).