methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate

C19H14ClNO3 — CID 963933

IUPACmethyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N/c2cccc(Cl)c2)o1
InChIInChI=1S/C19H14ClNO3/c1-23-19(22)17-8-3-2-7-16(17)18-10-9-15(24-18)12-21-14-6-4-5-13(20)11-14/h2-12H,1H3/b21-12+
InChIKeyKOUFVJVXEWCAAC-CIAFOILYSA-N
MW339.78 g/mol
LogP5.14
Rot. Bonds4

About methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate

methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate (PubChem CID 963933) has the molecular formula C19H14ClNO3 and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate
PubChem CID963933
Molecular FormulaC19H14ClNO3
Molecular Weight339.78 g/mol
Exact Mass339.07
IUPAC Namemethyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(/C=N/c2cccc(Cl)c2)o1
InChIInChI=1S/C19H14ClNO3/c1-23-19(22)17-8-3-2-7-16(17)18-10-9-15(24-18)12-21-14-6-4-5-13(20)11-14/h2-12H,1H3/b21-12+
InChIKeyKOUFVJVXEWCAAC-CIAFOILYSA-N
XLogP5.14
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.78
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(3-Chlorophenyl)furan-2-yl]methylideneamino]aniline
CID 833716
2-{[(2,5-Dichlorophenyl)amino]methylene}-5-(2-furyl)-1,3-cyclohexanedione
CID 135401490
4-Methoxy-N-((5-phenyl-2-furyl)methylene)aniline
CID 681807
2-[(3,5-Dichloroanilino)methylidene]-5-(furan-2-yl)cyclohexane-1,3-dione
CID 135447037
4-{(1E)-2-[5-(4-chlorophenyl)(2-furyl)]-1-azavinyl}benzoic acid
CID 686512
(3Z)-3-(anilinomethylidene)-5-phenylfuran-2-one
CID 762469
4-Chloro-2-{[5-(2-(trifluoromethyl)phenyl)furan-2-yl]methyleneamino}phenol
CID 68777823
N-(3-methylphenyl)-1-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanimine
CID 141221968
2-{[5-(4-Chlorophenyl)furan-2-yl]methyleneamino}phenol
CID 867352
Ethyl 4-[5-(phenyliminomethyl)furan-2-yl]benzoate
CID 12143665
(Z)-3-[(3,5-Dichloroanilino)methylidene]-5-(4-methylphenyl)furan-2(3H)-one
CID 139052395
5-(5-{(E)-[(3-chloro-4-fluorophenyl)imino]methyl}furan-2-yl)-2-methylbenzoic acid
CID 1279985

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
The IUPAC name of methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate (CID 963933) is methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=N/c2cccc(Cl)c2)o1.
What is the InChIKey of methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
The InChIKey is KOUFVJVXEWCAAC-CIAFOILYSA-N. The full InChI is InChI=1S/C19H14ClNO3/c1-23-19(22)17-8-3-2-7-16(17)18-10-9-15(24-18)12-21-14-6-4-5-13(20)11-14/h2-12H,1H3/b21-12+.
What are the key properties of methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate?
methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate has a molecular weight of 339.78 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[(3-chlorophenyl)iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 963933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).