1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

C32H33FN2O4 — CID 25318506

About 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone

1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 25318506) has the molecular formula C32H33FN2O4 and a molecular weight of 528.62 g/mol. Its IUPAC name is 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

• Compound Name: 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
• PubChem CID: 25318506
• Molecular Formula: C32H33FN2O4
• Molecular Weight: 528.62 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
• SMILES: CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)COc2ccccc2F)[C@@H]3c2ccc(OCC)cc2)cc1
• InChI: InChI=1S/C32H33FN2O4/c1-3-37-25-16-12-22(13-17-25)20-24-8-7-9-27-31(24)34-35(30(36)21-39-29-11-6-5-10-28(29)33)32(27)23-14-18-26(19-15-23)38-4-2/h5-6,10-20,27,32H,3-4,7-9,21H2,1-2H3/b24-20+/t27-,32+/m0/s1
• InChIKey: DANJKGOKWJURAC-VLWGIRJOSA-N
• XLogP: 6.83
• TPSA: 60.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.62
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

The IUPAC name of 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone (CID 25318506) is 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone.

What is the SMILES notation for 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

The canonical SMILES for 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)COc2ccccc2F)[C@@H]3c2ccc(OCC)cc2)cc1.

What is the InChIKey of 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

The InChIKey is DANJKGOKWJURAC-VLWGIRJOSA-N. The full InChI is InChI=1S/C32H33FN2O4/c1-3-37-25-16-12-22(13-17-25)20-24-8-7-9-27-31(24)34-35(30(36)21-39-29-11-6-5-10-28(29)33)32(27)23-14-18-26(19-15-23)38-4-2/h5-6,10-20,27,32H,3-4,7-9,21H2,1-2H3/b24-20+/t27-,32+/m0/s1.

What are the key properties of 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone?

1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 528.62 g/mol, XLogP of 6.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 25318506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).