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

C25H24N2O5 — CID 4000030

IUPAC1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)cc1
InChIInChI=1S/C25H24N2O5/c1-29-18-9-11-19(12-10-18)32-16-23(28)27-25(22-8-4-14-31-22)21-7-2-5-17(24(21)26-27)15-20-6-3-13-30-20/h3-4,6,8-15,21,25H,2,5,7,16H2,1H3
InChIKeyNKAZRGDPDDQREJ-UHFFFAOYSA-N
MW432.48 g/mol
LogP5.08
Rot. Bonds6

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

1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 4000030) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID4000030
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)cc1
InChIInChI=1S/C25H24N2O5/c1-29-18-9-11-19(12-10-18)32-16-23(28)27-25(22-8-4-14-31-22)21-7-2-5-17(24(21)26-27)15-20-6-3-13-30-20/h3-4,6,8-15,21,25H,2,5,7,16H2,1H3
InChIKeyNKAZRGDPDDQREJ-UHFFFAOYSA-N
XLogP5.08
TPSA77.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone (CID 4000030) is 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2N=C3C(=Cc4ccco4)CCCC3C2c2ccco2)cc1.
What is the InChIKey of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is NKAZRGDPDDQREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-29-18-9-11-19(12-10-18)32-16-23(28)27-25(22-8-4-14-31-22)21-7-2-5-17(24(21)26-27)15-20-6-3-13-30-20/h3-4,6,8-15,21,25H,2,5,7,16H2,1H3.
What are the key properties of 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone?
1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 432.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 4000030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).