N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide

C70H71Cl2NO5 — CID 139326740

About N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide

N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide (PubChem CID 139326740) has the molecular formula C70H71Cl2NO5 and a molecular weight of 1077.25 g/mol. Its IUPAC name is N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide
• PubChem CID: 139326740
• Molecular Formula: C70H71Cl2NO5
• Molecular Weight: 1077.25 g/mol
• Exact Mass: 1075.47
• IUPAC Name: N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide
• SMILES: CCCCCC(CCC)CCc1ccc(-c2ccc(C(=O)Nc3ccc(-c4cc5c(cc4OC)C(C)(C)c4c6c(c7c(Cl)cc(Cl)cc7c4-5)OC(c4ccc(OC)cc4)(c4ccc(OCCCC)cc4)C=C6)cc3)cc2)cc1
• InChI: InChI=1S/C70H71Cl2NO5/c1-8-11-13-15-45(14-10-3)16-17-46-18-20-47(21-19-46)48-22-24-50(25-23-48)68(74)73-54-32-26-49(27-33-54)58-43-59-61(44-63(58)76-7)69(4,5)66-57-38-39-70(51-28-34-55(75-6)35-29-51,52-30-36-56(37-31-52)77-40-12-9-2)78-67(57)65-60(64(59)66)41-53(71)42-62(65)72/h18-39,41-45H,8-17,40H2,1-7H3,(H,73,74)
• InChIKey: LAEGFGDQLJDPBC-UHFFFAOYSA-N
• XLogP: 19.51
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.25
LogP ≤ 5	19.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide?

The IUPAC name of N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide (CID 139326740) is N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide?

The canonical SMILES for N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide is CCCCCC(CCC)CCc1ccc(-c2ccc(C(=O)Nc3ccc(-c4cc5c(cc4OC)C(C)(C)c4c6c(c7c(Cl)cc(Cl)cc7c4-5)OC(c4ccc(OC)cc4)(c4ccc(OCCCC)cc4)C=C6)cc3)cc2)cc1.

What is the InChIKey of N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide?

The InChIKey is LAEGFGDQLJDPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H71Cl2NO5/c1-8-11-13-15-45(14-10-3)16-17-46-18-20-47(21-19-46)48-22-24-50(25-23-48)68(74)73-54-32-26-49(27-33-54)58-43-59-61(44-63(58)76-7)69(4,5)66-57-38-39-70(51-28-34-55(75-6)35-29-51,52-30-36-56(37-31-52)77-40-12-9-2)78-67(57)65-60(64(59)66)41-53(71)42-62(65)72/h18-39,41-45H,8-17,40H2,1-7H3,(H,73,74).

What are the key properties of N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide?

N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide has a molecular weight of 1077.25 g/mol, XLogP of 19.51, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-(4-butoxyphenyl)-9,11-dichloro-18-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-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-17-yl]phenyl]-4-[4-(3-propyloctyl)phenyl]benzamide is sourced from PubChem (CID 139326740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).