4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

C26H20N4O5 — CID 44512124

IUPAC4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3ccoc3c2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H20N4O5/c31-26-21-4-2-1-3-20(21)25(18-6-5-17-9-12-35-24(17)15-18)27-29(26)23-16-19(7-8-22(23)30(32)33)28-10-13-34-14-11-28/h1-9,12,15-16H,10-11,13-14H2
InChIKeyAQUPJLPCDQXLFH-UHFFFAOYSA-N
MW468.47 g/mol
LogP4.54
Rot. Bonds4

About 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one

4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (PubChem CID 44512124) has the molecular formula C26H20N4O5 and a molecular weight of 468.47 g/mol. Its IUPAC name is 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
PubChem CID44512124
Molecular FormulaC26H20N4O5
Molecular Weight468.47 g/mol
Exact Mass468.14
IUPAC Name4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccc3ccoc3c2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H20N4O5/c31-26-21-4-2-1-3-20(21)25(18-6-5-17-9-12-35-24(17)15-18)27-29(26)23-16-19(7-8-22(23)30(32)33)28-10-13-34-14-11-28/h1-9,12,15-16H,10-11,13-14H2
InChIKeyAQUPJLPCDQXLFH-UHFFFAOYSA-N
XLogP4.54
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The IUPAC name of 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one (CID 44512124) is 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one.
What is the SMILES notation for 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The canonical SMILES for 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is O=c1c2ccccc2c(-c2ccc3ccoc3c2)nn1-c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
The InChIKey is AQUPJLPCDQXLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O5/c31-26-21-4-2-1-3-20(21)25(18-6-5-17-9-12-35-24(17)15-18)27-29(26)23-16-19(7-8-22(23)30(32)33)28-10-13-34-14-11-28/h1-9,12,15-16H,10-11,13-14H2.
What are the key properties of 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one?
4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one has a molecular weight of 468.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-6-yl)-2-(5-morpholin-4-yl-2-nitrophenyl)phthalazin-1-one is sourced from PubChem (CID 44512124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).