(3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one

C24H17N3O5 — CID 45105573

IUPAC(3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H17N3O5/c1-16-7-10-21(15-22(16)27(31)32)25-23(18-5-3-2-4-6-18)14-19(24(25)28)13-17-8-11-20(12-9-17)26(29)30/h2-15H,1H3/b19-13+
InChIKeyVXTSUQWHGKHFLK-CPNJWEJPSA-N
MW427.42 g/mol
LogP5.28
Rot. Bonds5

About (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one

(3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one (PubChem CID 45105573) has the molecular formula C24H17N3O5 and a molecular weight of 427.42 g/mol. Its IUPAC name is (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one.

Molecular Properties

Compound Name(3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
PubChem CID45105573
Molecular FormulaC24H17N3O5
Molecular Weight427.42 g/mol
Exact Mass427.12
IUPAC Name(3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one
SMILESCc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H17N3O5/c1-16-7-10-21(15-22(16)27(31)32)25-23(18-5-3-2-4-6-18)14-19(24(25)28)13-17-8-11-20(12-9-17)26(29)30/h2-15H,1H3/b19-13+
InChIKeyVXTSUQWHGKHFLK-CPNJWEJPSA-N
XLogP5.28
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.42
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The IUPAC name of (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one (CID 45105573) is (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one.
What is the SMILES notation for (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The canonical SMILES for (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one is Cc1ccc(N2C(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)C=C2c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
The InChIKey is VXTSUQWHGKHFLK-CPNJWEJPSA-N. The full InChI is InChI=1S/C24H17N3O5/c1-16-7-10-21(15-22(16)27(31)32)25-23(18-5-3-2-4-6-18)14-19(24(25)28)13-17-8-11-20(12-9-17)26(29)30/h2-15H,1H3/b19-13+.
What are the key properties of (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one?
(3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one has a molecular weight of 427.42 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(4-methyl-3-nitrophenyl)-3-[(4-nitrophenyl)methylidene]-5-phenylpyrrol-2-one is sourced from PubChem (CID 45105573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).