(2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

C20H22ClFN2O2 — CID 155324832

IUPAC(2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cccc2Cl)c(C)c1C
InChIInChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-10-9-15(13(2)14(19)3)20(25)26-11-16-17(21)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyQSVBLTKGDNCSAU-FSJBWODESA-N
MW376.86 g/mol
LogP5.06
Rot. Bonds6

About (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate

(2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (PubChem CID 155324832) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
PubChem CID155324832
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate
SMILESCCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cccc2Cl)c(C)c1C
InChIInChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-10-9-15(13(2)14(19)3)20(25)26-11-16-17(21)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyQSVBLTKGDNCSAU-FSJBWODESA-N
XLogP5.06
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate (CID 155324832) is (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is CCN(C)/C=N/c1ccc(C(=O)OCc2c(F)cccc2Cl)c(C)c1C.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
The InChIKey is QSVBLTKGDNCSAU-FSJBWODESA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-10-9-15(13(2)14(19)3)20(25)26-11-16-17(21)7-6-8-18(16)22/h6-10,12H,5,11H2,1-4H3/b23-12+.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate?
(2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate has a molecular weight of 376.86 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,3-dimethylbenzoate is sourced from PubChem (CID 155324832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).