4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid

C20H19N3O3 — CID 6435580

IUPAC4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid
SMILESCC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O3/c1-13-21-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(13)17-10-6-15(7-11-17)20(25)26/h4-12H,1-3H3,(H,25,26)/b18-12-
InChIKeyCUXBHOBFUMCXSB-PDGQHHTCSA-N
MW349.39 g/mol
LogP3.26
Rot. Bonds4

About 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid

4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid (PubChem CID 6435580) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid
PubChem CID6435580
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid
SMILESCC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O3/c1-13-21-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(13)17-10-6-15(7-11-17)20(25)26/h4-12H,1-3H3,(H,25,26)/b18-12-
InChIKeyCUXBHOBFUMCXSB-PDGQHHTCSA-N
XLogP3.26
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
The IUPAC name of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid (CID 6435580) is 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
The canonical SMILES for 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid is CC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)N1c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
The InChIKey is CUXBHOBFUMCXSB-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-13-21-18(12-14-4-8-16(9-5-14)22(2)3)19(24)23(13)17-10-6-15(7-11-17)20(25)26/h4-12H,1-3H3,(H,25,26)/b18-12-.
What are the key properties of 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid?
4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid has a molecular weight of 349.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4Z)-4-[[4-(dimethylamino)phenyl]methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoic acid is sourced from PubChem (CID 6435580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).