6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid

C23H17ClN2O6 — CID 168539371

IUPAC6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)c2)C(=O)O1
InChIInChI=1S/C23H17ClN2O6/c1-23(2)31-21(29)17(22(30)32-23)11-25-14-5-3-4-12(8-14)19-10-16(20(27)28)15-9-13(24)6-7-18(15)26-19/h3-11,25H,1-2H3,(H,27,28)
InChIKeyRSJCRHUXOUFNMV-UHFFFAOYSA-N
MW452.85 g/mol
LogP4.39
Rot. Bonds4

About 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid

6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid (PubChem CID 168539371) has the molecular formula C23H17ClN2O6 and a molecular weight of 452.85 g/mol. Its IUPAC name is 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid
PubChem CID168539371
Molecular FormulaC23H17ClN2O6
Molecular Weight452.85 g/mol
Exact Mass452.08
IUPAC Name6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid
SMILESCC1(C)OC(=O)C(=CNc2cccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)c2)C(=O)O1
InChIInChI=1S/C23H17ClN2O6/c1-23(2)31-21(29)17(22(30)32-23)11-25-14-5-3-4-12(8-14)19-10-16(20(27)28)15-9-13(24)6-7-18(15)26-19/h3-11,25H,1-2H3,(H,27,28)
InChIKeyRSJCRHUXOUFNMV-UHFFFAOYSA-N
XLogP4.39
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.85
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

6-chloro-2-(3-methylphenyl)quinoline-4-carboxylic acid
CID 3348265
3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoic acid
CID 3236330
5-[[3-(3,4-dichlorophenyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168538500
6-chloro-2-[3-(5-formylfuran-2-yl)phenyl]quinoline-4-carboxylic acid
CID 169334493
2,2-dimethyl-5-[[3-(5-methyl-1,3,4-oxadiazol-2-yl)anilino]methylidene]-1,3-dioxane-4,6-dione
CID 168537513
6-bromo-2-(3-chlorophenyl)quinoline-4-carboxylic acid
CID 3972728
6-chloro-2-[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]quinoline-4-carboxylic acid
CID 7454997
N-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]acetamide
CID 17189887
6-chloro-2-pyridin-4-ylquinoline-4-carboxylic acid
CID 3789667
5-[[3-(1H-imidazol-5-yl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537776
6-chloro-2-(4-methoxyphenyl)quinoline-4-carboxylic acid
CID 4277393
6-bromo-2-[3-(2,2-dicyanoethenylamino)phenyl]quinoline-4-carboxylic acid
CID 168543505

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid (CID 168539371) is 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid is CC1(C)OC(=O)C(=CNc2cccc(-c3cc(C(=O)O)c4cc(Cl)ccc4n3)c2)C(=O)O1.
What is the InChIKey of 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is RSJCRHUXOUFNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN2O6/c1-23(2)31-21(29)17(22(30)32-23)11-25-14-5-3-4-12(8-14)19-10-16(20(27)28)15-9-13(24)6-7-18(15)26-19/h3-11,25H,1-2H3,(H,27,28).
What are the key properties of 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid?
6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 452.85 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 168539371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).