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

C32H34N2O3 — CID 3350463

IUPAC[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone
SMILESCCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(C)cc2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-4-36-27-17-11-23(12-18-27)21-26-7-6-8-29-30(26)33-34(32(35)25-13-9-22(3)10-14-25)31(29)24-15-19-28(20-16-24)37-5-2/h9-21,29,31H,4-8H2,1-3H3
InChIKeySETCMUKHQALFNW-UHFFFAOYSA-N
MW494.64 g/mol
LogP7.23
Rot. Bonds7

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

[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone (PubChem CID 3350463) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone
PubChem CID3350463
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone
SMILESCCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(C)cc2)C3c2ccc(OCC)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-4-36-27-17-11-23(12-18-27)21-26-7-6-8-29-30(26)33-34(32(35)25-13-9-22(3)10-14-25)31(29)24-15-19-28(20-16-24)37-5-2/h9-21,29,31H,4-8H2,1-3H3
InChIKeySETCMUKHQALFNW-UHFFFAOYSA-N
XLogP7.23
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(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
[(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
[(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
[(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
[(3R,3aS,7Z)-3-(4-fluorophenyl)-7-[(4-fluorophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 35215947
[(3R,3aR,7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 40733119
[(7E)-3-(4-bromophenyl)-7-[(4-bromophenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methoxyphenyl)methanone
CID 6300158
1-[(7E)-3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
CID 6534160
(7-benzylidene-3-phenyl-3a,4,5,6-tetrahydro-3H-indazol-2-yl)-(4-methoxyphenyl)methanone
CID 3525979
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

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-methylphenyl)methanone?
The IUPAC name of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone (CID 3350463) is [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone is CCOc1ccc(C=C2CCCC3C2=NN(C(=O)c2ccc(C)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-methylphenyl)methanone?
The InChIKey is SETCMUKHQALFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-4-36-27-17-11-23(12-18-27)21-26-7-6-8-29-30(26)33-34(32(35)25-13-9-22(3)10-14-25)31(29)24-15-19-28(20-16-24)37-5-2/h9-21,29,31H,4-8H2,1-3H3.
What are the key properties of [3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone?
[3-(4-ethoxyphenyl)-7-[(4-ethoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 494.64 g/mol, XLogP of 7.23, 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-methylphenyl)methanone is sourced from PubChem (CID 3350463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).