1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate

C25H25N3O7 — CID 3888618

IUPAC1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1cccc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)C3c3cccc([N+](=O)[O-])c3)oc12
InChIInChI=1S/C25H25N3O7/c1-26(2)11-6-12-27-21(15-7-4-9-17(13-15)28(32)33)20(23(30)25(27)31)22(29)19-14-16-8-5-10-18(34-3)24(16)35-19/h4-5,7-10,13-14,21,30H,6,11-12H2,1-3H3
InChIKeyAOWLDCPEDDPZJN-UHFFFAOYSA-N
MW479.49 g/mol
LogP1.26
Rot. Bonds9

About 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate

1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 3888618) has the molecular formula C25H25N3O7 and a molecular weight of 479.49 g/mol. Its IUPAC name is 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID3888618
Molecular FormulaC25H25N3O7
Molecular Weight479.49 g/mol
Exact Mass479.17
IUPAC Name1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1cccc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)C3c3cccc([N+](=O)[O-])c3)oc12
InChIInChI=1S/C25H25N3O7/c1-26(2)11-6-12-27-21(15-7-4-9-17(13-15)28(32)33)20(23(30)25(27)31)22(29)19-14-16-8-5-10-18(34-3)24(16)35-19/h4-5,7-10,13-14,21,30H,6,11-12H2,1-3H3
InChIKeyAOWLDCPEDDPZJN-UHFFFAOYSA-N
XLogP1.26
TPSA130.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate
CID 4561608
2-(4-tert-butylphenyl)-1-[3-(diethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 4537857
1-[3-(dimethylazaniumyl)propyl]-2-(3-nitrophenyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 3583283
1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 5116369
3-[(2S)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7349143
3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 4567686
(2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1289182
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 2951035
3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4224782
1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108664014
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
2-(3-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 2949573

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate (CID 3888618) is 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate is COc1cccc2cc(C(=O)C3=C([O-])C(=O)N(CCC[NH+](C)C)C3c3cccc([N+](=O)[O-])c3)oc12.
What is the InChIKey of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is AOWLDCPEDDPZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O7/c1-26(2)11-6-12-27-21(15-7-4-9-17(13-15)28(32)33)20(23(30)25(27)31)22(29)19-14-16-8-5-10-18(34-3)24(16)35-19/h4-5,7-10,13-14,21,30H,6,11-12H2,1-3H3.
What are the key properties of 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate?
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 479.49 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 3888618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).