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

C28H23ClF2N2O2 — CID 4663800

IUPAC2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C28H23ClF2N2O2/c29-24-6-1-2-7-25(24)35-17-26(34)33-28(19-10-14-22(31)15-11-19)23-5-3-4-20(27(23)32-33)16-18-8-12-21(30)13-9-18/h1-2,6-16,23,28H,3-5,17H2
InChIKeyOFZSURYDLHXGKO-UHFFFAOYSA-N
MW492.95 g/mol
LogP6.82
Rot. Bonds5

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

2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 4663800) has the molecular formula C28H23ClF2N2O2 and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID4663800
Molecular FormulaC28H23ClF2N2O2
Molecular Weight492.95 g/mol
Exact Mass492.14
IUPAC Name2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESO=C(COc1ccccc1Cl)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C28H23ClF2N2O2/c29-24-6-1-2-7-25(24)35-17-26(34)33-28(19-10-14-22(31)15-11-19)23-5-3-4-20(27(23)32-33)16-18-8-12-21(30)13-9-18/h1-2,6-16,23,28H,3-5,17H2
InChIKeyOFZSURYDLHXGKO-UHFFFAOYSA-N
XLogP6.82
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.95
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 4663800) is 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is O=C(COc1ccccc1Cl)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is OFZSURYDLHXGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N2O2/c29-24-6-1-2-7-25(24)35-17-26(34)33-28(19-10-14-22(31)15-11-19)23-5-3-4-20(27(23)32-33)16-18-8-12-21(30)13-9-18/h1-2,6-16,23,28H,3-5,17H2.
What are the key properties of 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 492.95 g/mol, XLogP of 6.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 4663800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).