N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

C21H15BrClIN2O2 — CID 126199927

IUPACN-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESO=C(N/N=C\c1ccc(OCc2ccc(I)cc2)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClIN2O2/c22-19-11-15(12-25-26-21(27)16-4-6-17(23)7-5-16)3-10-20(19)28-13-14-1-8-18(24)9-2-14/h1-12H,13H2,(H,26,27)/b25-12-
InChIKeyKWTPRPOPFRKAKA-ROTLSHHCSA-N
MW569.62 g/mol
LogP6.05
Rot. Bonds6

About N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126199927) has the molecular formula C21H15BrClIN2O2 and a molecular weight of 569.62 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126199927
Molecular FormulaC21H15BrClIN2O2
Molecular Weight569.62 g/mol
Exact Mass567.91
IUPAC NameN-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESO=C(N/N=C\c1ccc(OCc2ccc(I)cc2)c(Br)c1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15BrClIN2O2/c22-19-11-15(12-25-26-21(27)16-4-6-17(23)7-5-16)3-10-20(19)28-13-14-1-8-18(24)9-2-14/h1-12H,13H2,(H,26,27)/b25-12-
InChIKeyKWTPRPOPFRKAKA-ROTLSHHCSA-N
XLogP6.05
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126319422
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(Z)-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126198633
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
N-[1-[2-[[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 3563079
4-chloro-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195467
N-[1-[2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-4-methyl-1-oxopentan-2-yl]-4-chlorobenzamide
CID 3515433
N-[[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 1001655
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 3623673

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (CID 126199927) is N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is O=C(N/N=C\c1ccc(OCc2ccc(I)cc2)c(Br)c1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is KWTPRPOPFRKAKA-ROTLSHHCSA-N. The full InChI is InChI=1S/C21H15BrClIN2O2/c22-19-11-15(12-25-26-21(27)16-4-6-17(23)7-5-16)3-10-20(19)28-13-14-1-8-18(24)9-2-14/h1-12H,13H2,(H,26,27)/b25-12-.
What are the key properties of N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 569.62 g/mol, XLogP of 6.05, 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-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126199927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).