N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

C71H73NO4 — CID 158152530

About N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide

N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (PubChem CID 158152530) has the molecular formula C71H73NO4 and a molecular weight of 1004.37 g/mol. Its IUPAC name is N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• PubChem CID: 158152530
• Molecular Formula: C71H73NO4
• Molecular Weight: 1004.37 g/mol
• Exact Mass: 1003.55
• IUPAC Name: N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide
• SMILES: CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5ccc(C)cc5C8(C)C)C=CC(c5ccc(OC)cc5)(c5ccc(OCCCC)cc5)O7)c(C)c4)cc3)cc2)CC1
• InChI: InChI=1S/C71H73NO4/c1-8-10-12-13-48-15-17-49(18-16-48)50-19-21-51(22-20-50)52-23-25-53(26-24-52)69(73)72-57-32-39-60(47(4)44-57)54-27-38-61-64(45-54)66-62-37-14-46(3)43-65(62)70(5,6)67(66)63-40-41-71(76-68(61)63,55-28-33-58(74-7)34-29-55)56-30-35-59(36-31-56)75-42-11-9-2/h14,19-41,43-45,48-49H,8-13,15-18,42H2,1-7H3,(H,72,73)
• InChIKey: FVHFMXYBDKZRCV-UHFFFAOYSA-N
• XLogP: 18.74
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1004.37
LogP ≤ 5	18.74
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-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The IUPAC name of N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide (CID 158152530) is N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide.

What is the SMILES notation for N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The canonical SMILES for N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is CCCCCC1CCC(c2ccc(-c3ccc(C(=O)Nc4ccc(-c5ccc6c7c(c8c(c6c5)-c5ccc(C)cc5C8(C)C)C=CC(c5ccc(OC)cc5)(c5ccc(OCCCC)cc5)O7)c(C)c4)cc3)cc2)CC1.

What is the InChIKey of N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

The InChIKey is FVHFMXYBDKZRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H73NO4/c1-8-10-12-13-48-15-17-49(18-16-48)50-19-21-51(22-20-50)52-23-25-53(26-24-52)69(73)72-57-32-39-60(47(4)44-57)54-27-38-61-64(45-54)66-62-37-14-46(3)43-65(62)70(5,6)67(66)63-40-41-71(76-68(61)63,55-28-33-58(74-7)34-29-55)56-30-35-59(36-31-56)75-42-11-9-2/h14,19-41,43-45,48-49H,8-13,15-18,42H2,1-7H3,(H,72,73).

What are the key properties of N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide?

N-[4-[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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide has a molecular weight of 1004.37 g/mol, XLogP of 18.74, 16 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)-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]-3-methylphenyl]-4-[4-(4-pentylcyclohexyl)phenyl]benzamide is sourced from PubChem (CID 158152530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).