4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid

C21H22ClN3O2 — CID 50864865

IUPAC4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H22ClN3O2/c1-13-11-21(2,3)25(4)19-10-18(22)15(9-17(13)19)12-23-24-16-7-5-14(6-8-16)20(26)27/h5-12,24H,1-4H3,(H,26,27)/b23-12+
InChIKeyKRQDANOGYOYCPQ-FSJBWODESA-N
MW383.88 g/mol
LogP5.12
Rot. Bonds4

About 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid

4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid (PubChem CID 50864865) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid.

Molecular Properties

Compound Name4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
PubChem CID50864865
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC Name4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid
SMILESCC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc21
InChIInChI=1S/C21H22ClN3O2/c1-13-11-21(2,3)25(4)19-10-18(22)15(9-17(13)19)12-23-24-16-7-5-14(6-8-16)20(26)27/h5-12,24H,1-4H3,(H,26,27)/b23-12+
InChIKeyKRQDANOGYOYCPQ-FSJBWODESA-N
XLogP5.12
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.88
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid with MolForge

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Related Compounds

N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 50864772
N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]aniline
CID 50868938
N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]aniline
CID 50864633
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 50864991
3,4-dichloro-N-[(E)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 133170003
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-methoxybenzamide
CID 133170243
N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]naphthalene-1-carboxamide
CID 50864943
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 50865170
N-[(Z)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 133170270
4-methyl-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]benzamide
CID 50864674
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
CID 50867263
N-[(E)-(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 50864873

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
The IUPAC name of 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid (CID 50864865) is 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid.
What is the SMILES notation for 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
The canonical SMILES for 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid is CC1=CC(C)(C)N(C)c2cc(Cl)c(/C=N/Nc3ccc(C(=O)O)cc3)cc21.
What is the InChIKey of 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
The InChIKey is KRQDANOGYOYCPQ-FSJBWODESA-N. The full InChI is InChI=1S/C21H22ClN3O2/c1-13-11-21(2,3)25(4)19-10-18(22)15(9-17(13)19)12-23-24-16-7-5-14(6-8-16)20(26)27/h5-12,24H,1-4H3,(H,26,27)/b23-12+.
What are the key properties of 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid?
4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid has a molecular weight of 383.88 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2E)-2-[(7-chloro-1,2,2,4-tetramethylquinolin-6-yl)methylidene]hydrazinyl]benzoic acid is sourced from PubChem (CID 50864865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).