N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide

C47H40F3NO4 — CID 175611485

About N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide

N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide (PubChem CID 175611485) has the molecular formula C47H40F3NO4 and a molecular weight of 739.83 g/mol. Its IUPAC name is N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide
• PubChem CID: 175611485
• Molecular Formula: C47H40F3NO4
• Molecular Weight: 739.83 g/mol
• Exact Mass: 739.29
• IUPAC Name: N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide
• SMILES: CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(-c6ccc(NC=O)cc6)ccc5c3O2)-c2ccc(C(F)(F)F)cc2C4(C)C)cc1
• InChI: InChI=1S/C47H40F3NO4/c1-5-6-25-54-36-19-12-32(13-20-36)46(31-10-17-35(53-4)18-11-31)24-23-39-43-42(38-22-14-33(47(48,49)50)27-41(38)45(43,2)3)40-26-30(9-21-37(40)44(39)55-46)29-7-15-34(16-8-29)51-28-52/h7-24,26-28H,5-6,25H2,1-4H3,(H,51,52)
• InChIKey: PDJKAKDJUYBUGF-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.83
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide?

The IUPAC name of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide (CID 175611485) is N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide.

What is the SMILES notation for N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide?

The canonical SMILES for N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide is CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(-c6ccc(NC=O)cc6)ccc5c3O2)-c2ccc(C(F)(F)F)cc2C4(C)C)cc1.

What is the InChIKey of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide?

The InChIKey is PDJKAKDJUYBUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40F3NO4/c1-5-6-25-54-36-19-12-32(13-20-36)46(31-10-17-35(53-4)18-11-31)24-23-39-43-42(38-22-14-33(47(48,49)50)27-41(38)45(43,2)3)40-26-30(9-21-37(40)44(39)55-46)29-7-15-34(16-8-29)51-28-52/h7-24,26-28H,5-6,25H2,1-4H3,(H,51,52).

What are the key properties of N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide?

N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide has a molecular weight of 739.83 g/mol, XLogP of 11.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-21,21-dimethyl-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-11-yl]phenyl]formamide is sourced from PubChem (CID 175611485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).