(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one

C25H21N3O6 — CID 6448176

IUPAC(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)cc1OC
InChIInChI=1S/C25H21N3O6/c1-32-21-12-9-16(14-23(21)34-3)13-19-25(29)27(24(26-19)17-7-5-4-6-8-17)20-11-10-18(28(30)31)15-22(20)33-2/h4-15H,1-3H3/b19-13-
InChIKeyREEAHGKEXRBICL-UYRXBGFRSA-N
MW459.46 g/mol
LogP4.46
Rot. Bonds7

About (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one

(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one (PubChem CID 6448176) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one
PubChem CID6448176
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one
SMILESCOc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)cc1OC
InChIInChI=1S/C25H21N3O6/c1-32-21-12-9-16(14-23(21)34-3)13-19-25(29)27(24(26-19)17-7-5-4-6-8-17)20-11-10-18(28(30)31)15-22(20)33-2/h4-15H,1-3H3/b19-13-
InChIKeyREEAHGKEXRBICL-UYRXBGFRSA-N
XLogP4.46
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_G(10)', '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 (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one?
The IUPAC name of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one (CID 6448176) is (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one is COc1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one?
The InChIKey is REEAHGKEXRBICL-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-32-21-12-9-16(14-23(21)34-3)13-19-25(29)27(24(26-19)17-7-5-4-6-8-17)20-11-10-18(28(30)31)15-22(20)33-2/h4-15H,1-3H3/b19-13-.
What are the key properties of (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one?
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one has a molecular weight of 459.46 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-phenylimidazol-4-one is sourced from PubChem (CID 6448176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).