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

C29H30N2O4 — CID 6974447

IUPAC[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-3-33-23-14-10-20(11-15-23)19-22-7-5-8-25-27(22)30-31(29(32)26-9-6-18-35-26)28(25)21-12-16-24(17-13-21)34-4-2/h6,9-19,25,28H,3-5,7-8H2,1-2H3/b22-19+/t25-,28-/m0/s1
InChIKeyIBGQBBPKTOLODP-XQKAGYMWSA-N
MW470.57 g/mol
LogP6.51
Rot. Bonds7

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

[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone (PubChem CID 6974447) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
PubChem CID6974447
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
SMILESCCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C29H30N2O4/c1-3-33-23-14-10-20(11-15-23)19-22-7-5-8-25-27(22)30-31(29(32)26-9-6-18-35-26)28(25)21-12-16-24(17-13-21)34-4-2/h6,9-19,25,28H,3-5,7-8H2,1-2H3/b22-19+/t25-,28-/m0/s1
InChIKeyIBGQBBPKTOLODP-XQKAGYMWSA-N
XLogP6.51
TPSA64.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,3aS)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 7279232
[(3S,3aS,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857241
[(3R,3aR,7E)-3-(4-chlorophenyl)-7-[(4-chlorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone
CID 26857242
[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone
CID 3350463
[(3S,3aR,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35216859
[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-fluorophenyl)methanone
CID 6274177
1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
CID 6534160
[(3S,3aS,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 92833229
[(3R,3aS,7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(3-nitrophenyl)methanone
CID 97029755
1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(2-fluorophenoxy)ethanone
CID 25318506
N-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazole-2-carbothioyl]furan-2-carboxamide
CID 6373355
[(7Z)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-[4-(5-phenyl-1,3-oxazol-2-yl)phenyl]methanone
CID 6377925

Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
The IUPAC name of [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone (CID 6974447) is [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone is CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)c2ccco2)[C@H]3c2ccc(OCC)cc2)cc1.
What is the InChIKey of [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
The InChIKey is IBGQBBPKTOLODP-XQKAGYMWSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-3-33-23-14-10-20(11-15-23)19-22-7-5-8-25-27(22)30-31(29(32)26-9-6-18-35-26)28(25)21-12-16-24(17-13-21)34-4-2/h6,9-19,25,28H,3-5,7-8H2,1-2H3/b22-19+/t25-,28-/m0/s1.
What are the key properties of [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone?
[(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone has a molecular weight of 470.57 g/mol, XLogP of 6.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 6974447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).