[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate

C21H15BrCl2N2O3 — CID 19292124

IUPAC[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15BrCl2N2O3/c22-15-4-7-17(8-5-15)28-12-13-2-1-3-14(10-13)21(27)29-26-20(25)18-9-6-16(23)11-19(18)24/h1-11H,12H2,(H2,25,26)
InChIKeyNELBIIXVXRSGPR-UHFFFAOYSA-N
MW494.17 g/mol
LogP5.81
Rot. Bonds6

About [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate

[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate (PubChem CID 19292124) has the molecular formula C21H15BrCl2N2O3 and a molecular weight of 494.17 g/mol. Its IUPAC name is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
PubChem CID19292124
Molecular FormulaC21H15BrCl2N2O3
Molecular Weight494.17 g/mol
Exact Mass491.96
IUPAC Name[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
SMILESN/C(=N\OC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H15BrCl2N2O3/c22-15-4-7-17(8-5-15)28-12-13-2-1-3-14(10-13)21(27)29-26-20(25)18-9-6-16(23)11-19(18)24/h1-11H,12H2,(H2,25,26)
InChIKeyNELBIIXVXRSGPR-UHFFFAOYSA-N
XLogP5.81
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.17
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino-(4-nitrophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate
CID 19294249
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-(2,2,3,3-tetrafluoropropoxymethyl)benzoate
CID 19292137
[(Z)-[amino(thiophen-2-yl)methylidene]amino] 3-[(4-chlorophenoxy)methyl]benzoate
CID 19296291
[(Z)-[amino(phenyl)methylidene]amino] 3-[(3-bromophenoxy)methyl]benzoate
CID 19289983
[(Z)-[amino-(5-chloro-2-methoxyphenyl)methylidene]amino] 3-[(2,3-dichlorophenoxy)methyl]benzoate
CID 19296123
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 19293781
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3,4-diethoxybenzoate
CID 19292090
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
(3-methoxycarbonylphenyl)methyl 2,4-dichlorobenzoate
CID 2953632
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
2-[(4-bromophenyl)methoxy]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 114323375
[[amino-(2,4-dichlorophenyl)methylidene]amino] 4-nitrobenzoate
CID 2937034

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate (CID 19292124) is [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate is N/C(=N\OC(=O)c1cccc(COc2ccc(Br)cc2)c1)c1ccc(Cl)cc1Cl.
What is the InChIKey of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is NELBIIXVXRSGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrCl2N2O3/c22-15-4-7-17(8-5-15)28-12-13-2-1-3-14(10-13)21(27)29-26-20(25)18-9-6-16(23)11-19(18)24/h1-11H,12H2,(H2,25,26).
What are the key properties of [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate?
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 494.17 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 3-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 19292124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).