1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone

C28H24N2O4 — CID 6085090

About 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone

1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 6085090) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

• Compound Name: 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
• PubChem CID: 6085090
• Molecular Formula: C28H24N2O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.17
• IUPAC Name: 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
• SMILES: O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1
• InChI: InChI=1S/C28H24N2O4/c31-26(18-34-23-13-12-19-6-1-2-7-20(19)16-23)30-28(25-11-5-15-33-25)24-10-3-8-21(27(24)29-30)17-22-9-4-14-32-22/h1-2,4-7,9,11-17,24,28H,3,8,10,18H2/b21-17+
• InChIKey: IUTZPWPFTIJSEN-HEHNFIMWSA-N
• XLogP: 6.23
• TPSA: 68.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

The IUPAC name of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone (CID 6085090) is 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone.

What is the SMILES notation for 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

The canonical SMILES for 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone is O=C(COc1ccc2ccccc2c1)N1N=C2/C(=C/c3ccco3)CCCC2C1c1ccco1.

What is the InChIKey of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

The InChIKey is IUTZPWPFTIJSEN-HEHNFIMWSA-N. The full InChI is InChI=1S/C28H24N2O4/c31-26(18-34-23-13-12-19-6-1-2-7-20(19)16-23)30-28(25-11-5-15-33-25)24-10-3-8-21(27(24)29-30)17-22-9-4-14-32-22/h1-2,4-7,9,11-17,24,28H,3,8,10,18H2/b21-17+.

What are the key properties of 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?

1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone has a molecular weight of 452.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone is sourced from PubChem (CID 6085090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).