(5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

C20H22ClFN2O2 — CID 155324980

IUPAC(5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2cc(Cl)ccc2F)cc1C
InChIInChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-9-13(2)17(8-14(19)3)20(25)26-11-15-10-16(21)6-7-18(15)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyCFQQCZKSPXBWAC-FSJBWODESA-N
MW376.86 g/mol
LogP5.06
Rot. Bonds6

About (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate

(5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (PubChem CID 155324980) has the molecular formula C20H22ClFN2O2 and a molecular weight of 376.86 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.

Molecular Properties

Compound Name(5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
PubChem CID155324980
Molecular FormulaC20H22ClFN2O2
Molecular Weight376.86 g/mol
Exact Mass376.14
IUPAC Name(5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate
SMILESCCN(C)/C=N/c1cc(C)c(C(=O)OCc2cc(Cl)ccc2F)cc1C
InChIInChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-9-13(2)17(8-14(19)3)20(25)26-11-15-10-16(21)6-7-18(15)22/h6-10,12H,5,11H2,1-4H3/b23-12+
InChIKeyCFQQCZKSPXBWAC-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 (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The IUPAC name of (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate (CID 155324980) is (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate.
What is the SMILES notation for (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The canonical SMILES for (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is CCN(C)/C=N/c1cc(C)c(C(=O)OCc2cc(Cl)ccc2F)cc1C.
What is the InChIKey of (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
The InChIKey is CFQQCZKSPXBWAC-FSJBWODESA-N. The full InChI is InChI=1S/C20H22ClFN2O2/c1-5-24(4)12-23-19-9-13(2)17(8-14(19)3)20(25)26-11-15-10-16(21)6-7-18(15)22/h6-10,12H,5,11H2,1-4H3/b23-12+.
What are the key properties of (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate?
(5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-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 (5-chloro-2-fluorophenyl)methyl 4-[[ethyl(methyl)amino]methylideneamino]-2,5-dimethylbenzoate is sourced from PubChem (CID 155324980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).