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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea

C50H52ClF3N2O7 — CID 3396150

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea (PubChem CID 3396150) has the molecular formula C50H52ClF3N2O7 and a molecular weight of 885.42 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea.

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
• PubChem CID: 3396150
• Molecular Formula: C50H52ClF3N2O7
• Molecular Weight: 885.42 g/mol
• Exact Mass: 884.34
• 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
• SMILES: COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)C(=O)Nc2ccccc2)c(OC)c1
• InChI: InChI=1S/C50H52ClF3N2O7/c1-31-9-8-23-48(2)41(22-24-49(48,60)30-56(47(59)55-35-10-6-5-7-11-35)29-33-14-17-37(61-3)28-45(33)62-4)38-18-13-32(25-36(57)16-12-31)26-39(38)46(58)44-21-20-43(63-44)40-27-34(50(52,53)54)15-19-42(40)51/h5-7,9-11,13-15,17-21,26-28,36,41,57,60H,8,12,16,22-25,29-30H2,1-4H3,(H,55,59)
• InChIKey: TWCABLKSOLWNCT-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.42
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea?

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea (CID 3396150) 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea.

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea?

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea is COc1ccc(CN(CC2(O)CCC3c4ccc(cc4C(=O)c4ccc(-c5cc(C(F)(F)F)ccc5Cl)o4)CC(O)CCC(C)=CCCC32C)C(=O)Nc2ccccc2)c(OC)c1.

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea?

The InChIKey is TWCABLKSOLWNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52ClF3N2O7/c1-31-9-8-23-48(2)41(22-24-49(48,60)30-56(47(59)55-35-10-6-5-7-11-35)29-33-14-17-37(61-3)28-45(33)62-4)38-18-13-32(25-36(57)16-12-31)26-39(38)46(58)44-21-20-43(63-44)40-27-34(50(52,53)54)15-19-42(40)51/h5-7,9-11,13-15,17-21,26-28,36,41,57,60H,8,12,16,22-25,29-30H2,1-4H3,(H,55,59).

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea?

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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea has a molecular weight of 885.42 g/mol, XLogP of 11.64, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea is sourced from PubChem (CID 3396150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).