4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid

C23H25ClN2O2 — CID 50868517

IUPAC4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCCN1c2ccc(/C=N/c3cc(C(=O)O)ccc3Cl)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25ClN2O2/c1-5-10-26-21-9-6-16(11-18(21)15(2)13-23(26,3)4)14-25-20-12-17(22(27)28)7-8-19(20)24/h6-9,11-14H,5,10H2,1-4H3,(H,27,28)/b25-14+
InChIKeyLSPVMEPJTXKFAK-AFUMVMLFSA-N
MW396.92 g/mol
LogP6.20
Rot. Bonds5

About 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid

4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid (PubChem CID 50868517) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
PubChem CID50868517
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCCN1c2ccc(/C=N/c3cc(C(=O)O)ccc3Cl)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H25ClN2O2/c1-5-10-26-21-9-6-16(11-18(21)15(2)13-23(26,3)4)14-25-20-12-17(22(27)28)7-8-19(20)24/h6-9,11-14H,5,10H2,1-4H3,(H,27,28)/b25-14+
InChIKeyLSPVMEPJTXKFAK-AFUMVMLFSA-N
XLogP6.20
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.92
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868445
N-(2,4-dichlorophenyl)-1-(2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50868469
3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868976
N-(2-methylsulfanylphenyl)-1-(2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50868485
3-chloro-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868196
methyl 4-[(1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoate
CID 50866348
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
CID 50867263
N-(5-chloro-2-methylphenyl)-1-(1-ethyl-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50866316
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]acetamide
CID 50868121
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555
2-methoxy-4-methyl-N-[(Z)-(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868270
2-methyl-3-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50869023

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The IUPAC name of 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid (CID 50868517) is 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid is CCCN1c2ccc(/C=N/c3cc(C(=O)O)ccc3Cl)cc2C(C)=CC1(C)C.
What is the InChIKey of 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
The InChIKey is LSPVMEPJTXKFAK-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-5-10-26-21-9-6-16(11-18(21)15(2)13-23(26,3)4)14-25-20-12-17(22(27)28)7-8-19(20)24/h6-9,11-14H,5,10H2,1-4H3,(H,27,28)/b25-14+.
What are the key properties of 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid?
4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid has a molecular weight of 396.92 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50868517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).