(5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one

C25H21N3O5 — CID 20840811

IUPAC(5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N=C1C
InChIInChI=1S/C25H21N3O5/c1-17-26-22(25(29)27(17)23-13-10-20(28(30)31)15-24(23)32-2)14-18-8-11-21(12-9-18)33-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b22-14+
InChIKeyBYMWZBKLYOSJTK-HYARGMPZSA-N
MW443.46 g/mol
LogP4.99
Rot. Bonds7

About (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one

(5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one (PubChem CID 20840811) has the molecular formula C25H21N3O5 and a molecular weight of 443.46 g/mol. Its IUPAC name is (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one.

Molecular Properties

Compound Name(5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one
PubChem CID20840811
Molecular FormulaC25H21N3O5
Molecular Weight443.46 g/mol
Exact Mass443.15
IUPAC Name(5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one
SMILESCOc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N=C1C
InChIInChI=1S/C25H21N3O5/c1-17-26-22(25(29)27(17)23-13-10-20(28(30)31)15-24(23)32-2)14-18-8-11-21(12-9-18)33-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b22-14+
InChIKeyBYMWZBKLYOSJTK-HYARGMPZSA-N
XLogP4.99
TPSA94.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one?
The IUPAC name of (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one (CID 20840811) is (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one.
What is the SMILES notation for (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one?
The canonical SMILES for (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one is COc1cc([N+](=O)[O-])ccc1N1C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)N=C1C.
What is the InChIKey of (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one?
The InChIKey is BYMWZBKLYOSJTK-HYARGMPZSA-N. The full InChI is InChI=1S/C25H21N3O5/c1-17-26-22(25(29)27(17)23-13-10-20(28(30)31)15-24(23)32-2)14-18-8-11-21(12-9-18)33-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b22-14+.
What are the key properties of (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one?
(5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one has a molecular weight of 443.46 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(2-methoxy-4-nitrophenyl)-2-methyl-5-[(4-phenylmethoxyphenyl)methylidene]imidazol-4-one is sourced from PubChem (CID 20840811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).