N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

C23H19BrClIN2O3 — CID 126196260

IUPACN-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C23H19BrClIN2O3/c1-2-30-21-12-16(13-27-28-23(29)17-5-7-18(25)8-6-17)11-20(24)22(21)31-14-15-3-9-19(26)10-4-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13-
InChIKeyUSMWXRMYMPZOIQ-WKIKZPBSSA-N
MW613.68 g/mol
LogP6.45
Rot. Bonds8

About N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide

N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (PubChem CID 126196260) has the molecular formula C23H19BrClIN2O3 and a molecular weight of 613.68 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
PubChem CID126196260
Molecular FormulaC23H19BrClIN2O3
Molecular Weight613.68 g/mol
Exact Mass611.93
IUPAC NameN-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C23H19BrClIN2O3/c1-2-30-21-12-16(13-27-28-23(29)17-5-7-18(25)8-6-17)11-20(24)22(21)31-14-15-3-9-19(26)10-4-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13-
InChIKeyUSMWXRMYMPZOIQ-WKIKZPBSSA-N
XLogP6.45
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-chloro-N-[(Z)-[3-chloro-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126195467
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 6872613
[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]urea
CID 1001790
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-methoxybenzamide
CID 126153417
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 3997670
methyl 2-[2-bromo-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]acetate
CID 126198692
N-[(Z)-[3-bromo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126199927
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061311
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126309567

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide (CID 126196260) is N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide.
What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is CCOc1cc(/C=N\NC(=O)c2ccc(Cl)cc2)cc(Br)c1OCc1ccc(I)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
The InChIKey is USMWXRMYMPZOIQ-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H19BrClIN2O3/c1-2-30-21-12-16(13-27-28-23(29)17-5-7-18(25)8-6-17)11-20(24)22(21)31-14-15-3-9-19(26)10-4-15/h3-13H,2,14H2,1H3,(H,28,29)/b27-13-.
What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide?
N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide has a molecular weight of 613.68 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide is sourced from PubChem (CID 126196260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).