(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C33H33N3O5 — CID 98391538

IUPAC(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C33H33N3O5/c1-3-40-28-16-11-24(12-17-28)21-26-8-6-10-30-32(26)34-35(33(30)25-14-18-29(19-15-25)41-4-2)31(37)20-13-23-7-5-9-27(22-23)36(38)39/h5,7,9,11-22,30,33H,3-4,6,8,10H2,1-2H3/b20-13+,26-21+/t30-,33+/m0/s1
InChIKeyDMGUHELCQUBQIA-XMIJKJSLSA-N
MW551.64 g/mol
LogP7.23
Rot. Bonds9

About (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 98391538) has the molecular formula C33H33N3O5 and a molecular weight of 551.64 g/mol. Its IUPAC name is (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID98391538
Molecular FormulaC33H33N3O5
Molecular Weight551.64 g/mol
Exact Mass551.24
IUPAC Name(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C33H33N3O5/c1-3-40-28-16-11-24(12-17-28)21-26-8-6-10-30-32(26)34-35(33(30)25-14-18-29(19-15-25)41-4-2)31(37)20-13-23-7-5-9-27(22-23)36(38)39/h5,7,9,11-22,30,33H,3-4,6,8,10H2,1-2H3/b20-13+,26-21+/t30-,33+/m0/s1
InChIKeyDMGUHELCQUBQIA-XMIJKJSLSA-N
XLogP7.23
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 98391538) is (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@@H]3c2ccc(OCC)cc2)cc1.
What is the InChIKey of (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is DMGUHELCQUBQIA-XMIJKJSLSA-N. The full InChI is InChI=1S/C33H33N3O5/c1-3-40-28-16-11-24(12-17-28)21-26-8-6-10-30-32(26)34-35(33(30)25-14-18-29(19-15-25)41-4-2)31(37)20-13-23-7-5-9-27(22-23)36(38)39/h5,7,9,11-22,30,33H,3-4,6,8,10H2,1-2H3/b20-13+,26-21+/t30-,33+/m0/s1.
What are the key properties of (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 551.64 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3S,3aR,7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 98391538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).