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

C28H24N2O4 — CID 97084601

IUPAC1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1
InChIInChI=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-/t24-,28+/m0/s1
InChIKeyIUTZPWPFTIJSEN-OJZLATTGSA-N
MW452.51 g/mol
LogP6.23
Rot. Bonds5

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

1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone (PubChem CID 97084601) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone.

Molecular Properties

Compound Name1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
PubChem CID97084601
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone
SMILESO=C(COc1ccc2ccccc2c1)N1N=C2/C(=C\c3ccco3)CCC[C@@H]2[C@@H]1c1ccco1
InChIInChI=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-/t24-,28+/m0/s1
InChIKeyIUTZPWPFTIJSEN-OJZLATTGSA-N
XLogP6.23
TPSA68.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone with MolForge

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Related Compounds

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
1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-(4-methoxyphenoxy)ethanone
CID 4000030
2-(2-fluorophenoxy)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 5116843
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-phenylacetate
CID 23881180
[2-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 2-methylpropanoate
CID 23937567
4-[(3S,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 93476649
4-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-4-oxobutanoic acid
CID 7470487
1-[(3R,3aS,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7317546
1-[(3S,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 7317548
(E)-1-[(3R,3aR,7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-3-phenylprop-2-en-1-one
CID 7791950
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
CID 23792970
[2-[(7E)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 42900344

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,3aR,7Z)-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-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone (CID 97084601) is 1-[(3R,3aR,7Z)-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-[(3R,3aR,7Z)-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-[(3R,3aR,7Z)-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)CCC[C@@H]2[C@@H]1c1ccco1.
What is the InChIKey of 1-[(3R,3aR,7Z)-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-OJZLATTGSA-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-/t24-,28+/m0/s1.
What are the key properties of 1-[(3R,3aR,7Z)-3-(furan-2-yl)-7-(furan-2-ylmethylidene)-3a,4,5,6-tetrahydro-3H-indazol-2-yl]-2-naphthalen-2-yloxyethanone?
1-[(3R,3aR,7Z)-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-[(3R,3aR,7Z)-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 97084601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).