2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione

C44H32N6O7 — CID 161183441

IUPAC2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione
SMILESNc1n[nH]c2cccc(OCc3ccccc3)c12.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1n[nH]c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C22H15N3O3.C14H13N3O.C8H4O3/c26-21-15-9-4-5-10-16(15)22(27)25(21)20-19-17(23-24-20)11-6-12-18(19)28-13-14-7-2-1-3-8-14;15-14-13-11(16-17-14)7-4-8-12(13)18-9-10-5-2-1-3-6-10;9-7-5-3-1-2-4-6(5)8(10)11-7/h1-12H,13H2,(H,23,24);1-8H,9H2,(H3,15,16,17);1-4H
InChIKeyUSTVCABQCUGFBL-UHFFFAOYSA-N
MW756.78 g/mol
LogP7.66
Rot. Bonds7

About 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione

2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione (PubChem CID 161183441) has the molecular formula C44H32N6O7 and a molecular weight of 756.78 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione
PubChem CID161183441
Molecular FormulaC44H32N6O7
Molecular Weight756.78 g/mol
Exact Mass756.23
IUPAC Name2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione
SMILESNc1n[nH]c2cccc(OCc3ccccc3)c12.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1n[nH]c2cccc(OCc3ccccc3)c12
InChIInChI=1S/C22H15N3O3.C14H13N3O.C8H4O3/c26-21-15-9-4-5-10-16(15)22(27)25(21)20-19-17(23-24-20)11-6-12-18(19)28-13-14-7-2-1-3-8-14;15-14-13-11(16-17-14)7-4-8-12(13)18-9-10-5-2-1-3-6-10;9-7-5-3-1-2-4-6(5)8(10)11-7/h1-12H,13H2,(H,23,24);1-8H,9H2,(H3,15,16,17);1-4H
InChIKeyUSTVCABQCUGFBL-UHFFFAOYSA-N
XLogP7.66
TPSA182.59 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.78
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione?
The IUPAC name of 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione (CID 161183441) is 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione?
The canonical SMILES for 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione is Nc1n[nH]c2cccc(OCc3ccccc3)c12.O=C1OC(=O)c2ccccc21.O=C1c2ccccc2C(=O)N1c1n[nH]c2cccc(OCc3ccccc3)c12.
What is the InChIKey of 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione?
The InChIKey is USTVCABQCUGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O3.C14H13N3O.C8H4O3/c26-21-15-9-4-5-10-16(15)22(27)25(21)20-19-17(23-24-20)11-6-12-18(19)28-13-14-7-2-1-3-8-14;15-14-13-11(16-17-14)7-4-8-12(13)18-9-10-5-2-1-3-6-10;9-7-5-3-1-2-4-6(5)8(10)11-7/h1-12H,13H2,(H,23,24);1-8H,9H2,(H3,15,16,17);1-4H.
What are the key properties of 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione?
2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione has a molecular weight of 756.78 g/mol, XLogP of 7.66, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;4-phenylmethoxy-1H-indazol-3-amine;2-(4-phenylmethoxy-1H-indazol-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 161183441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).