(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one

C20H18N4O8 — CID 6447600

IUPAC(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(C)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18N4O8/c1-11-21-14(7-12-8-18(31-3)19(32-4)10-16(12)24(28)29)20(25)22(11)15-6-5-13(23(26)27)9-17(15)30-2/h5-10H,1-4H3/b14-7-
InChIKeyDYHUJHPEAXIVBS-AUWJEWJLSA-N
MW442.38 g/mol
LogP3.33
Rot. Bonds7

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

(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one (PubChem CID 6447600) has the molecular formula C20H18N4O8 and a molecular weight of 442.38 g/mol. Its IUPAC name is (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one
PubChem CID6447600
Molecular FormulaC20H18N4O8
Molecular Weight442.38 g/mol
Exact Mass442.11
IUPAC Name(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one
SMILESCOc1cc(/C=C2\N=C(C)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H18N4O8/c1-11-21-14(7-12-8-18(31-3)19(32-4)10-16(12)24(28)29)20(25)22(11)15-6-5-13(23(26)27)9-17(15)30-2/h5-10H,1-4H3/b14-7-
InChIKeyDYHUJHPEAXIVBS-AUWJEWJLSA-N
XLogP3.33
TPSA146.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one?
The IUPAC name of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one (CID 6447600) is (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one?
The canonical SMILES for (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one is COc1cc(/C=C2\N=C(C)N(c3ccc([N+](=O)[O-])cc3OC)C2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one?
The InChIKey is DYHUJHPEAXIVBS-AUWJEWJLSA-N. The full InChI is InChI=1S/C20H18N4O8/c1-11-21-14(7-12-8-18(31-3)19(32-4)10-16(12)24(28)29)20(25)22(11)15-6-5-13(23(26)27)9-17(15)30-2/h5-10H,1-4H3/b14-7-.
What are the key properties of (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one?
(5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one has a molecular weight of 442.38 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3-(2-methoxy-4-nitrophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 6447600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).