N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C22H15BrCl3FN2O2 — CID 126238427

IUPACN-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C22H15BrCl3FN2O2/c23-17-7-15(11-28-29-21(30)10-13-1-4-16(27)5-2-13)9-20(26)22(17)31-12-14-3-6-18(24)19(25)8-14/h1-9,11H,10,12H2,(H,29,30)/b28-11+
InChIKeyPHBMMCKWUNFTAV-IPBVOBEMSA-N
MW544.64 g/mol
LogP6.82
Rot. Bonds7

About N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126238427) has the molecular formula C22H15BrCl3FN2O2 and a molecular weight of 544.64 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126238427
Molecular FormulaC22H15BrCl3FN2O2
Molecular Weight544.64 g/mol
Exact Mass541.94
IUPAC NameN-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C22H15BrCl3FN2O2/c23-17-7-15(11-28-29-21(30)10-13-1-4-16(27)5-2-13)9-20(26)22(17)31-12-14-3-6-18(24)19(25)8-14/h1-9,11H,10,12H2,(H,29,30)/b28-11+
InChIKeyPHBMMCKWUNFTAV-IPBVOBEMSA-N
XLogP6.82
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.64
LogP ≤ 56.82
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-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236888
N-[(E)-[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257975
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126261968
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428714
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126251896
N-[(E)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126364041
2-(4-bromophenyl)-N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 98050540
N-[(E)-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126031075
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245549
N-[[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3317962
3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]benzaldehyde
CID 21211233

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126238427) is N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is PHBMMCKWUNFTAV-IPBVOBEMSA-N. The full InChI is InChI=1S/C22H15BrCl3FN2O2/c23-17-7-15(11-28-29-21(30)10-13-1-4-16(27)5-2-13)9-20(26)22(17)31-12-14-3-6-18(24)19(25)8-14/h1-9,11H,10,12H2,(H,29,30)/b28-11+.
What are the key properties of N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 544.64 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126238427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).