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

C31H31FN2O3 — CID 5114513

IUPAC[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESCCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(F)cc2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H31FN2O3/c1-3-36-26-16-8-21(9-17-26)20-24-6-5-7-28-29(24)33-34(31(35)23-10-14-25(32)15-11-23)30(28)22-12-18-27(19-13-22)37-4-2/h8-20,28,30H,3-7H2,1-2H3
InChIKeyMLKPANUBHKBZBM-UHFFFAOYSA-N
MW498.60 g/mol
LogP7.06
Rot. Bonds7

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

[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 5114513) has the molecular formula C31H31FN2O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
PubChem CID5114513
Molecular FormulaC31H31FN2O3
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC Name[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESCCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(F)cc2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C31H31FN2O3/c1-3-36-26-16-8-21(9-17-26)20-24-6-5-7-28-29(24)33-34(31(35)23-10-14-25(32)15-11-23)30(28)22-12-18-27(19-13-22)37-4-2/h8-20,28,30H,3-7H2,1-2H3
InChIKeyMLKPANUBHKBZBM-UHFFFAOYSA-N
XLogP7.06
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.60
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (CID 5114513) is [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is CCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(F)cc2)C3c2ccc(OCC)cc2)cc1.
What is the InChIKey of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is MLKPANUBHKBZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O3/c1-3-36-26-16-8-21(9-17-26)20-24-6-5-7-28-29(24)33-34(31(35)23-10-14-25(32)15-11-23)30(28)22-12-18-27(19-13-22)37-4-2/h8-20,28,30H,3-7H2,1-2H3.
What are the key properties of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone has a molecular weight of 498.60 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 5114513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).