propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate

C17H15Cl2NO2 — CID 4506434

IUPACpropyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-2-10-22-17(21)12-6-8-13(9-7-12)20-11-14-15(18)4-3-5-16(14)19/h3-9,11H,2,10H2,1H3/b20-11+
InChIKeyXHEKWOAUNJYWLT-RGVLZGJSSA-N
MW336.22 g/mol
LogP5.31
Rot. Bonds5

About propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate

propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate (PubChem CID 4506434) has the molecular formula C17H15Cl2NO2 and a molecular weight of 336.22 g/mol. Its IUPAC name is propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
PubChem CID4506434
Molecular FormulaC17H15Cl2NO2
Molecular Weight336.22 g/mol
Exact Mass335.05
IUPAC Namepropyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate
SMILESCCCOC(=O)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C17H15Cl2NO2/c1-2-10-22-17(21)12-6-8-13(9-7-12)20-11-14-15(18)4-3-5-16(14)19/h3-9,11H,2,10H2,1H3/b20-11+
InChIKeyXHEKWOAUNJYWLT-RGVLZGJSSA-N
XLogP5.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.22
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[(8-chloro-4-hydroxy-2-oxochromen-3-yl)methylideneamino]benzoate
CID 135970798
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
propyl 4-[(2-chloro-5-nitrophenyl)methylideneamino]benzoate
CID 4504807
propyl 4-[(5-methylthiophen-2-yl)methylideneamino]benzoate
CID 3979255
octyl 4-(benzylideneamino)benzoate
CID 21231557
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
ethyl 4-[(2,4-dichloro-6-methoxyphenyl)methylideneamino]benzoate
CID 4863389
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
CID 71325634
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate?
The IUPAC name of propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate (CID 4506434) is propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate.
What is the SMILES notation for propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate?
The canonical SMILES for propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate is CCCOC(=O)c1ccc(/N=C/c2c(Cl)cccc2Cl)cc1.
What is the InChIKey of propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate?
The InChIKey is XHEKWOAUNJYWLT-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15Cl2NO2/c1-2-10-22-17(21)12-6-8-13(9-7-12)20-11-14-15(18)4-3-5-16(14)19/h3-9,11H,2,10H2,1H3/b20-11+.
What are the key properties of propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate?
propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate has a molecular weight of 336.22 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(2,6-dichlorophenyl)methylideneamino]benzoate is sourced from PubChem (CID 4506434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).