[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

C42H43ClF3NO4 — CID 3303246

About [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (PubChem CID 3303246) has the molecular formula C42H43ClF3NO4 and a molecular weight of 718.26 g/mol. Its IUPAC name is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

Molecular Properties

• Compound Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• PubChem CID: 3303246
• Molecular Formula: C42H43ClF3NO4
• Molecular Weight: 718.26 g/mol
• Exact Mass: 717.28
• IUPAC Name: [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
• SMILES: CC1=CCCC2(C)C(CCC2(O)CN2Cc3ccccc3C2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1
• InChI: InChI=1S/C42H43ClF3NO4/c1-26-6-5-18-40(2)35(17-19-41(40,50)25-47-23-28-7-3-4-8-29(28)24-47)32-13-10-27(20-31(48)12-9-26)21-33(32)39(49)38-16-15-37(51-38)34-22-30(42(44,45)46)11-14-36(34)43/h3-4,6-8,10-11,13-16,21-22,31,35,48,50H,5,9,12,17-20,23-25H2,1-2H3
• InChIKey: SCCBUMLHNCODIR-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 73.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.26
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The IUPAC name of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone (CID 3303246) is [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone.

What is the SMILES notation for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The canonical SMILES for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is CC1=CCCC2(C)C(CCC2(O)CN2Cc3ccccc3C2)c2ccc(cc2C(=O)c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)CC(O)CC1.

What is the InChIKey of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

The InChIKey is SCCBUMLHNCODIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43ClF3NO4/c1-26-6-5-18-40(2)35(17-19-41(40,50)25-47-23-28-7-3-4-8-29(28)24-47)32-13-10-27(20-31(48)12-9-26)21-33(32)39(49)38-16-15-37(51-38)34-22-30(42(44,45)46)11-14-36(34)43/h3-4,6-8,10-11,13-16,21-22,31,35,48,50H,5,9,12,17-20,23-25H2,1-2H3.

What are the key properties of [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone?

[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone has a molecular weight of 718.26 g/mol, XLogP of 9.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-[5-(1,3-dihydroisoindol-2-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone is sourced from PubChem (CID 3303246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).