[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate

C33H34N2O6 — CID 23993523

IUPAC[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)COc2ccccc2C)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N2O6/c1-22-7-4-5-10-29(22)40-21-31(37)41-20-30(36)35-33(24-13-17-27(39-3)18-14-24)28-9-6-8-25(32(28)34-35)19-23-11-15-26(38-2)16-12-23/h4-5,7,10-19,28,33H,6,8-9,20-21H2,1-3H3
InChIKeyCFYOPQBZFGMNMB-UHFFFAOYSA-N
MW554.64 g/mol
LogP5.76
Rot. Bonds9

About [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate

[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate (PubChem CID 23993523) has the molecular formula C33H34N2O6 and a molecular weight of 554.64 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
PubChem CID23993523
Molecular FormulaC33H34N2O6
Molecular Weight554.64 g/mol
Exact Mass554.24
IUPAC Name[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate
SMILESCOc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)COc2ccccc2C)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C33H34N2O6/c1-22-7-4-5-10-29(22)40-21-31(37)41-20-30(36)35-33(24-13-17-27(39-3)18-14-24)28-9-6-8-25(32(28)34-35)19-23-11-15-26(38-2)16-12-23/h4-5,7,10-19,28,33H,6,8-9,20-21H2,1-3H3
InChIKeyCFYOPQBZFGMNMB-UHFFFAOYSA-N
XLogP5.76
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.64
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate (CID 23993523) is [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate is COc1ccc(C=C2CCCC3C2=NN(C(=O)COC(=O)COc2ccccc2C)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate?
The InChIKey is CFYOPQBZFGMNMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O6/c1-22-7-4-5-10-29(22)40-21-31(37)41-20-30(36)35-33(24-13-17-27(39-3)18-14-24)28-9-6-8-25(32(28)34-35)19-23-11-15-26(38-2)16-12-23/h4-5,7,10-19,28,33H,6,8-9,20-21H2,1-3H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate?
[2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate has a molecular weight of 554.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2-methylphenoxy)acetate is sourced from PubChem (CID 23993523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).