1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone

C34H28F2N2O3 — CID 2312111

IUPAC1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)N1NC2=C(CCC/C2=C\c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C34H28F2N2O3/c35-26-13-9-23(10-14-26)21-25-5-4-8-31-33(25)37-38(34(31)24-11-15-27(36)16-12-24)32(39)22-40-28-17-19-30(20-18-28)41-29-6-2-1-3-7-29/h1-3,6-7,9-21,34,37H,4-5,8,22H2/b25-21+/t34-/m1/s1
InChIKeyHPKYJCLXDLCDSW-UYUASNLLSA-N
MW550.61 g/mol
LogP7.75
Rot. Bonds7

About 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone

1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone (PubChem CID 2312111) has the molecular formula C34H28F2N2O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone
PubChem CID2312111
Molecular FormulaC34H28F2N2O3
Molecular Weight550.61 g/mol
Exact Mass550.21
IUPAC Name1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone
SMILESO=C(COc1ccc(Oc2ccccc2)cc1)N1NC2=C(CCC/C2=C\c2ccc(F)cc2)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C34H28F2N2O3/c35-26-13-9-23(10-14-26)21-25-5-4-8-31-33(25)37-38(34(31)24-11-15-27(36)16-12-24)32(39)22-40-28-17-19-30(20-18-28)41-29-6-2-1-3-7-29/h1-3,6-7,9-21,34,37H,4-5,8,22H2/b25-21+/t34-/m1/s1
InChIKeyHPKYJCLXDLCDSW-UYUASNLLSA-N
XLogP7.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.61
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone?
The IUPAC name of 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone (CID 2312111) is 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone.
What is the SMILES notation for 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone?
The canonical SMILES for 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone is O=C(COc1ccc(Oc2ccccc2)cc1)N1NC2=C(CCC/C2=C\c2ccc(F)cc2)[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone?
The InChIKey is HPKYJCLXDLCDSW-UYUASNLLSA-N. The full InChI is InChI=1S/C34H28F2N2O3/c35-26-13-9-23(10-14-26)21-25-5-4-8-31-33(25)37-38(34(31)24-11-15-27(36)16-12-24)32(39)22-40-28-17-19-30(20-18-28)41-29-6-2-1-3-7-29/h1-3,6-7,9-21,34,37H,4-5,8,22H2/b25-21+/t34-/m1/s1.
What are the key properties of 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone?
1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone has a molecular weight of 550.61 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,7E)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3,4,5,6-tetrahydro-1H-indazol-2-yl]-2-(4-phenoxyphenoxy)ethanone is sourced from PubChem (CID 2312111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).