N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide

C22H17Br2ClN2O2 — CID 126274414

IUPACN-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)c1
InChIInChI=1S/C22H17Br2ClN2O2/c1-14-3-2-4-17(9-14)22(28)27-26-12-16-10-19(23)21(20(24)11-16)29-13-15-5-7-18(25)8-6-15/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyYIRONSKMCOTDLL-ZRGSRPPYSA-N
MW536.65 g/mol
LogP6.52
Rot. Bonds6

About N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide

N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide (PubChem CID 126274414) has the molecular formula C22H17Br2ClN2O2 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
PubChem CID126274414
Molecular FormulaC22H17Br2ClN2O2
Molecular Weight536.65 g/mol
Exact Mass533.93
IUPAC NameN-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide
SMILESCc1cccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)c1
InChIInChI=1S/C22H17Br2ClN2O2/c1-14-3-2-4-17(9-14)22(28)27-26-12-16-10-19(23)21(20(24)11-16)29-13-15-5-7-18(25)8-6-15/h2-12H,13H2,1H3,(H,27,28)/b26-12-
InChIKeyYIRONSKMCOTDLL-ZRGSRPPYSA-N
XLogP6.52
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.65
LogP ≤ 56.52
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

N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126024353
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364041
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 126378429
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126196260
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126318413
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378284
N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-3-methylbenzamide
CID 126011092
N-[2-[2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]-3-methylbenzamide
CID 4229832
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide?
The IUPAC name of N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide (CID 126274414) is N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide.
What is the SMILES notation for N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide?
The canonical SMILES for N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide is Cc1cccc(C(=O)N/N=C\c2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)c1.
What is the InChIKey of N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide?
The InChIKey is YIRONSKMCOTDLL-ZRGSRPPYSA-N. The full InChI is InChI=1S/C22H17Br2ClN2O2/c1-14-3-2-4-17(9-14)22(28)27-26-12-16-10-19(23)21(20(24)11-16)29-13-15-5-7-18(25)8-6-15/h2-12H,13H2,1H3,(H,27,28)/b26-12-.
What are the key properties of N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide?
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide has a molecular weight of 536.65 g/mol, XLogP of 6.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylbenzamide is sourced from PubChem (CID 126274414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).