9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

C51H53F3N4O7 — CID 91263706

IUPAC9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESCC(C)Cc1ccc(-c2ccc(C(C)C3NC(=O)C(Cc4ccc(C(F)(F)F)cc4)NC(=O)COc4ccc(cc4)CC(C(=O)O)NC(=O)C(CCc4ccccc4)NC3=O)cc2)cc1
InChIInChI=1S/C51H53F3N4O7/c1-31(2)27-34-9-16-38(17-10-34)39-20-18-37(19-21-39)32(3)46-49(62)56-42(26-15-33-7-5-4-6-8-33)47(60)57-44(50(63)64)29-36-13-24-41(25-14-36)65-30-45(59)55-43(48(61)58-46)28-35-11-22-40(23-12-35)51(52,53)54/h4-14,16-25,31-32,42-44,46H,15,26-30H2,1-3H3,(H,55,59)(H,56,62)(H,57,60)(H,58,61)(H,63,64)
InChIKeyLDRNKSHQVPLPBD-UHFFFAOYSA-N
MW891.00 g/mol
LogP7.21
Rot. Bonds11

About 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid

9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (PubChem CID 91263706) has the molecular formula C51H53F3N4O7 and a molecular weight of 891.00 g/mol. Its IUPAC name is 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.

Molecular Properties

Compound Name9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
PubChem CID91263706
Molecular FormulaC51H53F3N4O7
Molecular Weight891.00 g/mol
Exact Mass890.39
IUPAC Name9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid
SMILESCC(C)Cc1ccc(-c2ccc(C(C)C3NC(=O)C(Cc4ccc(C(F)(F)F)cc4)NC(=O)COc4ccc(cc4)CC(C(=O)O)NC(=O)C(CCc4ccccc4)NC3=O)cc2)cc1
InChIInChI=1S/C51H53F3N4O7/c1-31(2)27-34-9-16-38(17-10-34)39-20-18-37(19-21-39)32(3)46-49(62)56-42(26-15-33-7-5-4-6-8-33)47(60)57-44(50(63)64)29-36-13-24-41(25-14-36)65-30-45(59)55-43(48(61)58-46)28-35-11-22-40(23-12-35)51(52,53)54/h4-14,16-25,31-32,42-44,46H,15,26-30H2,1-3H3,(H,55,59)(H,56,62)(H,57,60)(H,58,61)(H,63,64)
InChIKeyLDRNKSHQVPLPBD-UHFFFAOYSA-N
XLogP7.21
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.00
LogP ≤ 57.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The IUPAC name of 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid (CID 91263706) is 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid.
What is the SMILES notation for 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The canonical SMILES for 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is CC(C)Cc1ccc(-c2ccc(C(C)C3NC(=O)C(Cc4ccc(C(F)(F)F)cc4)NC(=O)COc4ccc(cc4)CC(C(=O)O)NC(=O)C(CCc4ccccc4)NC3=O)cc2)cc1.
What is the InChIKey of 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
The InChIKey is LDRNKSHQVPLPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53F3N4O7/c1-31(2)27-34-9-16-38(17-10-34)39-20-18-37(19-21-39)32(3)46-49(62)56-42(26-15-33-7-5-4-6-8-33)47(60)57-44(50(63)64)29-36-13-24-41(25-14-36)65-30-45(59)55-43(48(61)58-46)28-35-11-22-40(23-12-35)51(52,53)54/h4-14,16-25,31-32,42-44,46H,15,26-30H2,1-3H3,(H,55,59)(H,56,62)(H,57,60)(H,58,61)(H,63,64).
What are the key properties of 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid?
9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid has a molecular weight of 891.00 g/mol, XLogP of 7.21, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1-[4-[4-(2-methylpropyl)phenyl]phenyl]ethyl]-4,7,10,13-tetraoxo-12-(2-phenylethyl)-6-[[4-(trifluoromethyl)phenyl]methyl]-2-oxa-5,8,11,14-tetrazabicyclo[15.2.2]henicosa-1(19),17,20-triene-15-carboxylic acid is sourced from PubChem (CID 91263706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).