N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

C21H13BrCl4N2O2 — CID 126197958

IUPACN-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESO=C(N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13BrCl4N2O2/c22-17-7-12(10-27-28-21(29)13-1-4-15(23)5-2-13)8-19(26)20(17)30-11-14-3-6-16(24)9-18(14)25/h1-10H,11H2,(H,28,29)/b27-10-
InChIKeyLSYXPEAEVRMUOQ-NCAUGAEKSA-N
MW547.06 g/mol
LogP7.41
Rot. Bonds6

About N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126197958) has the molecular formula C21H13BrCl4N2O2 and a molecular weight of 547.06 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126197958
Molecular FormulaC21H13BrCl4N2O2
Molecular Weight547.06 g/mol
Exact Mass543.89
IUPAC NameN-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESO=C(N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H13BrCl4N2O2/c22-17-7-12(10-27-28-21(29)13-1-4-15(23)5-2-13)8-19(26)20(17)30-11-14-3-6-16(24)9-18(14)25/h1-10H,11H2,(H,28,29)/b27-10-
InChIKeyLSYXPEAEVRMUOQ-NCAUGAEKSA-N
XLogP7.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 57.41
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

4-chloro-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94847907
1-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 3257710
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126326731
5-chloro-N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126024892
4-bromo-N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126374011
N-[(E)-[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126396544
N-[(E)-benzylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061576
2-bromo-N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 17245478
3-acetamido-N-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 126373687
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126333971
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 124545597

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (CID 126197958) is N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is O=C(N/N=C\c1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is LSYXPEAEVRMUOQ-NCAUGAEKSA-N. The full InChI is InChI=1S/C21H13BrCl4N2O2/c22-17-7-12(10-27-28-21(29)13-1-4-15(23)5-2-13)8-19(26)20(17)30-11-14-3-6-16(24)9-18(14)25/h1-10H,11H2,(H,28,29)/b27-10-.
What are the key properties of N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 547.06 g/mol, XLogP of 7.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126197958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).