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-propylurea

C45H50ClF3N2O6 — CID 3272713

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-propylurea

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-propylurea (PubChem CID 3272713) has the molecular formula C45H50ClF3N2O6 and a molecular weight of 807.35 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-propylurea.

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-propylurea
• PubChem CID: 3272713
• Molecular Formula: C45H50ClF3N2O6
• Molecular Weight: 807.35 g/mol
• Exact Mass: 806.33
• 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-propylurea
• SMILES: CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C45H50ClF3N2O6/c1-5-23-51(42(54)50-31-11-14-33(56-4)15-12-31)27-44(55)22-20-37-34-16-9-29(24-32(52)13-8-28(2)7-6-21-43(37,44)3)25-35(34)41(53)40-19-18-39(57-40)36-26-30(45(47,48)49)10-17-38(36)46/h7,9-12,14-19,25-26,32,37,52,55H,5-6,8,13,20-24,27H2,1-4H3,(H,50,54)
• InChIKey: MLRIGQQWYFPAPN-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.35
LogP ≤ 5	10.84
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-propylurea?

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-propylurea (CID 3272713) 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-propylurea.

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-propylurea?

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-propylurea is CCCN(CC1(O)CCC2c3ccc(cc3C(=O)c3ccc(-c4cc(C(F)(F)F)ccc4Cl)o3)CC(O)CCC(C)=CCCC21C)C(=O)Nc1ccc(OC)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-propylurea?

The InChIKey is MLRIGQQWYFPAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H50ClF3N2O6/c1-5-23-51(42(54)50-31-11-14-33(56-4)15-12-31)27-44(55)22-20-37-34-16-9-29(24-32(52)13-8-28(2)7-6-21-43(37,44)3)25-35(34)41(53)40-19-18-39(57-40)36-26-30(45(47,48)49)10-17-38(36)46/h7,9-12,14-19,25-26,32,37,52,55H,5-6,8,13,20-24,27H2,1-4H3,(H,50,54).

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-propylurea?

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-propylurea has a molecular weight of 807.35 g/mol, XLogP of 10.84, 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-propylurea is sourced from PubChem (CID 3272713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).