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

C27H26N2O7 — CID 23879050

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

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate (PubChem CID 23879050) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 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] 2,6-dimethoxybenzoate.

Molecular Properties

• Compound Name: [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
• PubChem CID: 23879050
• Molecular Formula: C27H26N2O7
• Molecular Weight: 490.51 g/mol
• Exact Mass: 490.17
• IUPAC Name: [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
• SMILES: COc1cccc(OC)c1C(=O)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1
• InChI: InChI=1S/C27H26N2O7/c1-32-20-10-4-11-21(33-2)24(20)27(31)36-16-23(30)29-26(22-12-6-14-35-22)19-9-3-7-17(25(19)28-29)15-18-8-5-13-34-18/h4-6,8,10-15,19,26H,3,7,9,16H2,1-2H3
• InChIKey: SPLCTSCRDDKONK-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 103.71 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.51
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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] 2,6-dimethoxybenzoate?

The IUPAC name of [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate (CID 23879050) is [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate.

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] 2,6-dimethoxybenzoate?

The canonical SMILES for [2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate is COc1cccc(OC)c1C(=O)OCC(=O)N1N=C2C(=Cc3ccco3)CCCC2C1c1ccco1.

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] 2,6-dimethoxybenzoate?

The InChIKey is SPLCTSCRDDKONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-32-20-10-4-11-21(33-2)24(20)27(31)36-16-23(30)29-26(22-12-6-14-35-22)19-9-3-7-17(25(19)28-29)15-18-8-5-13-34-18/h4-6,8,10-15,19,26H,3,7,9,16H2,1-2H3.

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] 2,6-dimethoxybenzoate?

[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2,6-dimethoxybenzoate has a molecular weight of 490.51 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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] 2,6-dimethoxybenzoate is sourced from PubChem (CID 23879050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).