2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

C21H14Br3ClN2O2 — CID 17245248

IUPAC2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)c1ccccc1Br
InChIInChI=1S/C21H14Br3ClN2O2/c22-16-7-3-2-6-15(16)21(28)27-26-11-13-9-17(23)20(18(24)10-13)29-12-14-5-1-4-8-19(14)25/h1-11H,12H2,(H,27,28)/b26-11+
InChIKeyDASRSJLVANNUQJ-KBKYJPHKSA-N
MW601.52 g/mol
LogP6.97
Rot. Bonds6

About 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide

2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (PubChem CID 17245248) has the molecular formula C21H14Br3ClN2O2 and a molecular weight of 601.52 g/mol. Its IUPAC name is 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
PubChem CID17245248
Molecular FormulaC21H14Br3ClN2O2
Molecular Weight601.52 g/mol
Exact Mass597.83
IUPAC Name2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
SMILESO=C(N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)c1ccccc1Br
InChIInChI=1S/C21H14Br3ClN2O2/c22-16-7-3-2-6-15(16)21(28)27-26-11-13-9-17(23)20(18(24)10-13)29-12-14-5-1-4-8-19(14)25/h1-11H,12H2,(H,27,28)/b26-11+
InChIKeyDASRSJLVANNUQJ-KBKYJPHKSA-N
XLogP6.97
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[(Z)-[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 29146902
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657377
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657867
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124545597
(2S)-N-[(Z)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 126273340
N-[(E)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 135833062
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-pyrrol-1-ylbenzamide
CID 6154236
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
N-[(E)-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-[(2-chlorophenyl)methoxy]benzamide
CID 19657387
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-5-iodobenzamide
CID 3880550
N-[(E)-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The IUPAC name of 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide (CID 17245248) is 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide.
What is the SMILES notation for 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The canonical SMILES for 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is O=C(N/N=C/c1cc(Br)c(OCc2ccccc2Cl)c(Br)c1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
The InChIKey is DASRSJLVANNUQJ-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H14Br3ClN2O2/c22-16-7-3-2-6-15(16)21(28)27-26-11-13-9-17(23)20(18(24)10-13)29-12-14-5-1-4-8-19(14)25/h1-11H,12H2,(H,27,28)/b26-11+.
What are the key properties of 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide?
2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide has a molecular weight of 601.52 g/mol, XLogP of 6.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide is sourced from PubChem (CID 17245248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).