1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea

C53H52ClF3N2O6 — CID 4072390

About 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea

1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea (PubChem CID 4072390) has the molecular formula C53H52ClF3N2O6 and a molecular weight of 905.45 g/mol. Its IUPAC name is 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea.

Molecular Properties

• Compound Name: 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea
• PubChem CID: 4072390
• Molecular Formula: C53H52ClF3N2O6
• Molecular Weight: 905.45 g/mol
• Exact Mass: 904.35
• IUPAC Name: 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea
• SMILES: COc1ccc(NC(=O)N(Cc2cccc3ccccc23)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1
• InChI: InChI=1S/C53H52ClF3N2O6/c1-33-8-7-26-51(2)45(25-27-52(51,63)32-59(50(62)58-38-16-19-40(64-3)20-17-38)31-36-11-6-10-35-9-4-5-12-41(35)36)42-21-14-34(28-39(60)18-13-33)29-43(42)49(61)48-24-23-47(65-48)44-30-37(53(55,56)57)15-22-46(44)54/h4-6,8-12,14-17,19-24,29-30,39,45,60,63H,7,13,18,25-28,31-32H2,1-3H3,(H,58,62)
• InChIKey: OGLKNXGREJEWKC-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.45
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?

The IUPAC name of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea (CID 4072390) is 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea.

What is the SMILES notation for 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?

The canonical SMILES for 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea is COc1ccc(NC(=O)N(Cc2cccc3ccccc23)CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)cc1.

What is the InChIKey of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?

The InChIKey is OGLKNXGREJEWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52ClF3N2O6/c1-33-8-7-26-51(2)45(25-27-52(51,63)32-59(50(62)58-38-16-19-40(64-3)20-17-38)31-36-11-6-10-35-9-4-5-12-41(35)36)42-21-14-34(28-39(60)18-13-33)29-43(42)49(61)48-24-23-47(65-48)44-30-37(53(55,56)57)15-22-46(44)54/h4-6,8-12,14-17,19-24,29-30,39,45,60,63H,7,13,18,25-28,31-32H2,1-3H3,(H,58,62).

What are the key properties of 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?

1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea has a molecular weight of 905.45 g/mol, XLogP of 12.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 4072390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).