[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

C28H28N2O6 — CID 23991625

IUPAC[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)c1
InChIInChI=1S/C28H28N2O6/c1-18-10-11-19(2)24(14-18)35-17-26(32)36-16-25(31)30-28(23-9-5-13-34-23)22-8-3-6-20(27(22)29-30)15-21-7-4-12-33-21/h4-5,7,9-15,22,28H,3,6,8,16-17H2,1-2H3
InChIKeyQWJNZYIDNYOCTM-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.23
Rot. Bonds7

About [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (PubChem CID 23991625) has the molecular formula C28H28N2O6 and a molecular weight of 488.54 g/mol. Its IUPAC name is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
PubChem CID23991625
Molecular FormulaC28H28N2O6
Molecular Weight488.54 g/mol
Exact Mass488.19
IUPAC Name[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
SMILESCc1ccc(C)c(OCC(=O)OCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)c1
InChIInChI=1S/C28H28N2O6/c1-18-10-11-19(2)24(14-18)35-17-26(32)36-16-25(31)30-28(23-9-5-13-34-23)22-8-3-6-20(27(22)29-30)15-21-7-4-12-33-21/h4-5,7,9-15,22,28H,3,6,8,16-17H2,1-2H3
InChIKeyQWJNZYIDNYOCTM-UHFFFAOYSA-N
XLogP5.23
TPSA94.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate (CID 23991625) is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate.
What is the SMILES notation for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The canonical SMILES for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is Cc1ccc(C)c(OCC(=O)OCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)c1.
What is the InChIKey of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
The InChIKey is QWJNZYIDNYOCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6/c1-18-10-11-19(2)24(14-18)35-17-26(32)36-16-25(31)30-28(23-9-5-13-34-23)22-8-3-6-20(27(22)29-30)15-21-7-4-12-33-21/h4-5,7,9-15,22,28H,3,6,8,16-17H2,1-2H3.
What are the key properties of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate?
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate has a molecular weight of 488.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate is sourced from PubChem (CID 23991625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).