[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate

C36H30F2N2O3 — CID 4066808

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C36H30F2N2O3/c37-30-17-11-24(12-18-30)21-29-7-4-8-32-35(29)39-40(36(32)28-15-19-31(38)20-16-28)33(41)23-43-34(42)22-25-9-13-27(14-10-25)26-5-2-1-3-6-26/h1-3,5-6,9-21,32,36H,4,7-8,22-23H2
InChIKeyAUJXWRWXRRQIEF-UHFFFAOYSA-N
MW576.64 g/mol
LogP7.54
Rot. Bonds7

About [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate (PubChem CID 4066808) has the molecular formula C36H30F2N2O3 and a molecular weight of 576.64 g/mol. Its IUPAC name is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
PubChem CID4066808
Molecular FormulaC36H30F2N2O3
Molecular Weight576.64 g/mol
Exact Mass576.22
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
SMILESO=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C36H30F2N2O3/c37-30-17-11-24(12-18-30)21-29-7-4-8-32-35(29)39-40(36(32)28-15-19-31(38)20-16-28)33(41)23-43-34(42)22-25-9-13-27(14-10-25)26-5-2-1-3-6-26/h1-3,5-6,9-21,32,36H,4,7-8,22-23H2
InChIKeyAUJXWRWXRRQIEF-UHFFFAOYSA-N
XLogP7.54
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate (CID 4066808) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate.
What is the SMILES notation for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate is O=C(Cc1ccc(-c2ccccc2)cc1)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.
What is the InChIKey of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
The InChIKey is AUJXWRWXRRQIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N2O3/c37-30-17-11-24(12-18-30)21-29-7-4-8-32-35(29)39-40(36(32)28-15-19-31(38)20-16-28)33(41)23-43-34(42)22-25-9-13-27(14-10-25)26-5-2-1-3-6-26/h1-3,5-6,9-21,32,36H,4,7-8,22-23H2.
What are the key properties of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate has a molecular weight of 576.64 g/mol, XLogP of 7.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(4-phenylphenyl)acetate is sourced from PubChem (CID 4066808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).