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

C28H23FN4O6 — CID 4108143

IUPAC2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESO=C(COc1ccccc1F)N1N=C2C(=Cc3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H23FN4O6/c29-24-12-1-2-13-25(24)39-17-26(34)31-28(20-8-4-10-22(16-20)33(37)38)23-11-5-7-19(27(23)30-31)14-18-6-3-9-21(15-18)32(35)36/h1-4,6,8-10,12-16,23,28H,5,7,11,17H2
InChIKeyCUGWAOBSKLDCJW-UHFFFAOYSA-N
MW530.51 g/mol
LogP5.84
Rot. Bonds7

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

2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 4108143) has the molecular formula C28H23FN4O6 and a molecular weight of 530.51 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID4108143
Molecular FormulaC28H23FN4O6
Molecular Weight530.51 g/mol
Exact Mass530.16
IUPAC Name2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESO=C(COc1ccccc1F)N1N=C2C(=Cc3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H23FN4O6/c29-24-12-1-2-13-25(24)39-17-26(34)31-28(20-8-4-10-22(16-20)33(37)38)23-11-5-7-19(27(23)30-31)14-18-6-3-9-21(15-18)32(35)36/h1-4,6,8-10,12-16,23,28H,5,7,11,17H2
InChIKeyCUGWAOBSKLDCJW-UHFFFAOYSA-N
XLogP5.84
TPSA128.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 4108143) is 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is O=C(COc1ccccc1F)N1N=C2C(=Cc3cccc([N+](=O)[O-])c3)CCCC2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is CUGWAOBSKLDCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O6/c29-24-12-1-2-13-25(24)39-17-26(34)31-28(20-8-4-10-22(16-20)33(37)38)23-11-5-7-19(27(23)30-31)14-18-6-3-9-21(15-18)32(35)36/h1-4,6,8-10,12-16,23,28H,5,7,11,17H2.
What are the key properties of 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 530.51 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)-1-[3-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 4108143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).