N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

C23H19BrFIN2O3 — CID 126248618

IUPACN-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C23H19BrFIN2O3/c1-30-21-11-17(13-27-28-22(29)12-15-2-6-18(25)7-3-15)10-20(24)23(21)31-14-16-4-8-19(26)9-5-16/h2-11,13H,12,14H2,1H3,(H,28,29)/b27-13+
InChIKeyUXTONHPMCGLQHP-UVHMKAGCSA-N
MW597.22 g/mol
LogP5.47
Rot. Bonds8

About N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide

N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126248618) has the molecular formula C23H19BrFIN2O3 and a molecular weight of 597.22 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126248618
Molecular FormulaC23H19BrFIN2O3
Molecular Weight597.22 g/mol
Exact Mass595.96
IUPAC NameN-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(I)cc1
InChIInChI=1S/C23H19BrFIN2O3/c1-30-21-11-17(13-27-28-22(29)12-15-2-6-18(25)7-3-15)10-20(24)23(21)31-14-16-4-8-19(26)9-5-16/h2-11,13H,12,14H2,1H3,(H,28,29)/b27-13+
InChIKeyUXTONHPMCGLQHP-UVHMKAGCSA-N
XLogP5.47
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.22
LogP ≤ 55.47
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

N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 46738478
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19659924
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126236888

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126248618) is N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCc1ccc(I)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is UXTONHPMCGLQHP-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H19BrFIN2O3/c1-30-21-11-17(13-27-28-22(29)12-15-2-6-18(25)7-3-15)10-20(24)23(21)31-14-16-4-8-19(26)9-5-16/h2-11,13H,12,14H2,1H3,(H,28,29)/b27-13+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 597.22 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126248618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).