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

C26H26F2N2O3 — CID 23989494

IUPAC[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O3/c1-16(2)26(32)33-15-23(31)30-25(18-8-12-21(28)13-9-18)22-5-3-4-19(24(22)29-30)14-17-6-10-20(27)11-7-17/h6-14,16,22,25H,3-5,15H2,1-2H3
InChIKeyWVHBIBKDKHSKAX-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.29
Rot. Bonds5

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

[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate (PubChem CID 23989494) has the molecular formula C26H26F2N2O3 and a molecular weight of 452.50 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-methylpropanoate.

Molecular Properties

Compound Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
PubChem CID23989494
Molecular FormulaC26H26F2N2O3
Molecular Weight452.50 g/mol
Exact Mass452.19
IUPAC Name[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
SMILESCC(C)C(=O)OCC(=O)N1N=C2C(=Cc3ccc(F)cc3)CCCC2C1c1ccc(F)cc1
InChIInChI=1S/C26H26F2N2O3/c1-16(2)26(32)33-15-23(31)30-25(18-8-12-21(28)13-9-18)22-5-3-4-19(24(22)29-30)14-17-6-10-20(27)11-7-17/h6-14,16,22,25H,3-5,15H2,1-2H3
InChIKeyWVHBIBKDKHSKAX-UHFFFAOYSA-N
XLogP5.29
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.29
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-methylpropanoate?
The IUPAC name of [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate (CID 23989494) is [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate.
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-methylpropanoate?
The canonical SMILES for [2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate is CC(C)C(=O)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-methylpropanoate?
The InChIKey is WVHBIBKDKHSKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N2O3/c1-16(2)26(32)33-15-23(31)30-25(18-8-12-21(28)13-9-18)22-5-3-4-19(24(22)29-30)14-17-6-10-20(27)11-7-17/h6-14,16,22,25H,3-5,15H2,1-2H3.
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-methylpropanoate?
[2-[3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate has a molecular weight of 452.50 g/mol, XLogP of 5.29, 5 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-methylpropanoate is sourced from PubChem (CID 23989494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).