[(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

C50H48F4N2O4 — CID 87281142

About [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate

[(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (PubChem CID 87281142) has the molecular formula C50H48F4N2O4 and a molecular weight of 816.94 g/mol. Its IUPAC name is [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
• PubChem CID: 87281142
• Molecular Formula: C50H48F4N2O4
• Molecular Weight: 816.94 g/mol
• Exact Mass: 816.36
• IUPAC Name: [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate
• SMILES: CCCCC(CC)Cn1c2c3ccccc3c(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N\OC(C)=O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21
• InChI: InChI=1S/C50H48F4N2O4/c1-7-9-14-33(8-2)27-56-46-38-17-12-10-15-36(38)40(45(55-60-32(6)57)34-19-21-35(22-20-34)59-28-50(53,54)49(51)52)25-41(46)42-26-43(37-16-11-13-18-39(37)47(42)56)48(58)44-30(4)23-29(3)24-31(44)5/h10-13,15-26,33,49H,7-9,14,27-28H2,1-6H3/b55-45-
• InChIKey: WQGQOKPZDGKUKZ-XZXHNSRVSA-N
• XLogP: 13.07
• TPSA: 69.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.94
LogP ≤ 5	13.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

The IUPAC name of [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate (CID 87281142) is [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate.

What is the SMILES notation for [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

The canonical SMILES for [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is CCCCC(CC)Cn1c2c3ccccc3c(C(=O)c3c(C)cc(C)cc3C)cc2c2cc(/C(=N\OC(C)=O)c3ccc(OCC(F)(F)C(F)F)cc3)c3ccccc3c21.

What is the InChIKey of [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

The InChIKey is WQGQOKPZDGKUKZ-XZXHNSRVSA-N. The full InChI is InChI=1S/C50H48F4N2O4/c1-7-9-14-33(8-2)27-56-46-38-17-12-10-15-36(38)40(45(55-60-32(6)57)34-19-21-35(22-20-34)59-28-50(53,54)49(51)52)25-41(46)42-26-43(37-16-11-13-18-39(37)47(42)56)48(58)44-30(4)23-29(3)24-31(44)5/h10-13,15-26,33,49H,7-9,14,27-28H2,1-6H3/b55-45-.

What are the key properties of [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate?

[(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate has a molecular weight of 816.94 g/mol, XLogP of 13.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[[12-(2-ethylhexyl)-20-(2,4,6-trimethylbenzoyl)-12-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]methylidene]amino] acetate is sourced from PubChem (CID 87281142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).