N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide

C47H43NO4 — CID 158610740

About N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide

N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide (PubChem CID 158610740) has the molecular formula C47H43NO4 and a molecular weight of 685.86 g/mol. Its IUPAC name is N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide.

Molecular Properties

• Compound Name: N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide
• PubChem CID: 158610740
• Molecular Formula: C47H43NO4
• Molecular Weight: 685.86 g/mol
• Exact Mass: 685.32
• IUPAC Name: N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide
• SMILES: CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccccc6)ccc5c3O2)-c2ccc(C)cc2C4(C)C)cc1
• InChI: InChI=1S/C47H43NO4/c1-6-7-27-51-36-21-16-33(17-22-36)47(32-14-19-35(50-5)20-15-32)26-25-39-43-42(38-23-13-30(2)28-41(38)46(43,3)4)40-29-34(18-24-37(40)44(39)52-47)48-45(49)31-11-9-8-10-12-31/h8-26,28-29H,6-7,27H2,1-5H3,(H,48,49)
• InChIKey: HWUOLTSUZRSWKO-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.86
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide?

The IUPAC name of N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide (CID 158610740) is N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide.

What is the SMILES notation for N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide?

The canonical SMILES for N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide is CCCCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc(NC(=O)c6ccccc6)ccc5c3O2)-c2ccc(C)cc2C4(C)C)cc1.

What is the InChIKey of N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide?

The InChIKey is HWUOLTSUZRSWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43NO4/c1-6-7-27-51-36-21-16-33(17-22-36)47(32-14-19-35(50-5)20-15-32)26-25-39-43-42(38-23-13-30(2)28-41(38)46(43,3)4)40-29-34(18-24-37(40)44(39)52-47)48-45(49)31-11-9-8-10-12-31/h8-26,28-29H,6-7,27H2,1-5H3,(H,48,49).

What are the key properties of N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide?

N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide has a molecular weight of 685.86 g/mol, XLogP of 11.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(4-butoxyphenyl)-5-(4-methoxyphenyl)-18,21,21-trimethyl-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]benzamide is sourced from PubChem (CID 158610740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).