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

C30H26F2N2O3 — CID 3587625

IUPAC2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C30H26F2N2O3/c1-19(35)21-9-15-26(16-10-21)37-18-28(36)34-30(22-7-13-25(32)14-8-22)27-4-2-3-23(29(27)33-34)17-20-5-11-24(31)12-6-20/h5-17,27,30H,2-4,18H2,1H3
InChIKeyFUHBAZKZKUKJBV-UHFFFAOYSA-N
MW500.55 g/mol
LogP6.37
Rot. Bonds6

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

2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 3587625) has the molecular formula C30H26F2N2O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID3587625
Molecular FormulaC30H26F2N2O3
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCC(=O)c1ccc(OCC(=O)N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)cc1
InChIInChI=1S/C30H26F2N2O3/c1-19(35)21-9-15-26(16-10-21)37-18-28(36)34-30(22-7-13-25(32)14-8-22)27-4-2-3-23(29(27)33-34)17-20-5-11-24(31)12-6-20/h5-17,27,30H,2-4,18H2,1H3
InChIKeyFUHBAZKZKUKJBV-UHFFFAOYSA-N
XLogP6.37
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(4-fluorobenzoyl)-5-(4-methoxyphenyl)-3-phenyl-4,5-dihydro-1H-pyrazole
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[2-[(7E)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-benzamidoacetate
CID 5800726
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2-(4-benzoylphenoxy)-N-(2-(3-(4-ethoxyphenyl)-6-oxopyridazin-1(6H)-yl)ethyl)acetamide
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[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 5114513
N-cyclohexyl-4-[5-(4-fluorobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-methyl-benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 3587625) is 2-(4-acetylphenoxy)-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-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is CC(=O)c1ccc(OCC(=O)N2N=C3C(=Cc4ccc(F)cc4)CCCC3C2c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is FUHBAZKZKUKJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N2O3/c1-19(35)21-9-15-26(16-10-21)37-18-28(36)34-30(22-7-13-25(32)14-8-22)27-4-2-3-23(29(27)33-34)17-20-5-11-24(31)12-6-20/h5-17,27,30H,2-4,18H2,1H3.
What are the key properties of 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 500.55 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylphenoxy)-1-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 3587625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).