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

C31H31FN2O3 — CID 6274177

IUPAC[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESCCOc1ccc(/C=C2\CCCC3C2=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/b24-20+
InChIKeyMLKPANUBHKBZBM-HIXSDJFHSA-N
MW498.60 g/mol
LogP7.06
Rot. Bonds7

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

[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (PubChem CID 6274177) has the molecular formula C31H31FN2O3 and a molecular weight of 498.60 g/mol. Its IUPAC name is [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
PubChem CID6274177
Molecular FormulaC31H31FN2O3
Molecular Weight498.60 g/mol
Exact Mass498.23
IUPAC Name[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
SMILESCCOc1ccc(/C=C2\CCCC3C2=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/b24-20+
InChIKeyMLKPANUBHKBZBM-HIXSDJFHSA-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 [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone (CID 6274177) is [(7E)-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 [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is CCOc1ccc(/C=C2\CCCC3C2=NN(C(=O)c2ccc(F)cc2)C3c2ccc(OCC)cc2)cc1.
What is the InChIKey of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
The InChIKey is MLKPANUBHKBZBM-HIXSDJFHSA-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/b24-20+.
What are the key properties of [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone?
[(7E)-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 [(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 6274177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).