3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

C22H20N2O4 — CID 71166009

IUPAC3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILESCC1=CC(=O)N(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H20N2O4/c1-14-11-20(25)24(18-6-4-5-16(13-18)22(27)28)21(26)19(14)12-15-7-9-17(10-8-15)23(2)3/h4-13H,1-3H3,(H,27,28)/b19-12-
InChIKeyPQLSFDYZFXKIJD-UNOMPAQXSA-N
MW376.41 g/mol
LogP3.35
Rot. Bonds4

About 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid

3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (PubChem CID 71166009) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.

Molecular Properties

Compound Name3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
PubChem CID71166009
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
SMILESCC1=CC(=O)N(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1
InChIInChI=1S/C22H20N2O4/c1-14-11-20(25)24(18-6-4-5-16(13-18)22(27)28)21(26)19(14)12-15-7-9-17(10-8-15)23(2)3/h4-13H,1-3H3,(H,27,28)/b19-12-
InChIKeyPQLSFDYZFXKIJD-UNOMPAQXSA-N
XLogP3.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.35
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[4-[[4-(dimethylamino)phenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzene-1,3-dicarboxylic acid
CID 2921369
5-[[4-(dimethylamino)phenyl]methylidene]-1,3-bis(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 3622503
3-[(5Z)-3-(aminomethoxy)-5-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 89147270
3-(3-methyl-2,5-dioxopyrrol-1-yl)benzamide
CID 113224926
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3,4-dimethylphenyl)-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 5456452
1-[4-(dimethylamino)phenyl]-3-methylpyrrole-2,5-dione
CID 43617146
3-(4-benzylidene-3-methyl-5-oxopyrazol-1-yl)benzoic acid
CID 71833393
(5Z)-1-(3-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1347787
3-[3-[N'-[[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 3825880
3-[3-[N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamimidoyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 172980689
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-1-(3-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1247776
2-[3-carbamoyl-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid
CID 58966048

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The IUPAC name of 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid (CID 71166009) is 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid.
What is the SMILES notation for 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The canonical SMILES for 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is CC1=CC(=O)N(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
The InChIKey is PQLSFDYZFXKIJD-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-11-20(25)24(18-6-4-5-16(13-18)22(27)28)21(26)19(14)12-15-7-9-17(10-8-15)23(2)3/h4-13H,1-3H3,(H,27,28)/b19-12-.
What are the key properties of 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid?
3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid has a molecular weight of 376.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]benzoic acid is sourced from PubChem (CID 71166009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).