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

C24H20BrF2N3O4 — CID 126248504

IUPACN-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H20BrF2N3O4/c1-33-21-11-16(13-28-30-22(31)12-15-2-4-17(26)5-3-15)10-20(25)24(21)34-14-23(32)29-19-8-6-18(27)7-9-19/h2-11,13H,12,14H2,1H3,(H,29,32)(H,30,31)/b28-13+
InChIKeyQNTMMUSGTXLQGR-XODNFHPESA-N
MW532.34 g/mol
LogP4.45
Rot. Bonds9

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

N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (PubChem CID 126248504) has the molecular formula C24H20BrF2N3O4 and a molecular weight of 532.34 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
PubChem CID126248504
Molecular FormulaC24H20BrF2N3O4
Molecular Weight532.34 g/mol
Exact Mass531.06
IUPAC NameN-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
SMILESCOc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H20BrF2N3O4/c1-33-21-11-16(13-28-30-22(31)12-15-2-4-17(26)5-3-15)10-20(25)24(21)34-14-23(32)29-19-8-6-18(27)7-9-19/h2-11,13H,12,14H2,1H3,(H,29,32)(H,30,31)/b28-13+
InChIKeyQNTMMUSGTXLQGR-XODNFHPESA-N
XLogP4.45
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.34
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126157083
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(4-fluorophenyl)acetamide
CID 21211286
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
CID 126170078
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126257174
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126163812
ethyl 2-[2-bromo-6-ethoxy-4-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126227618
N'-[(Z)-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126174348
N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-2-(4-bromophenyl)acetamide
CID 93066684
N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253275

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide (CID 126248504) is N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is COc1cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
The InChIKey is QNTMMUSGTXLQGR-XODNFHPESA-N. The full InChI is InChI=1S/C24H20BrF2N3O4/c1-33-21-11-16(13-28-30-22(31)12-15-2-4-17(26)5-3-15)10-20(25)24(21)34-14-23(32)29-19-8-6-18(27)7-9-19/h2-11,13H,12,14H2,1H3,(H,29,32)(H,30,31)/b28-13+.
What are the key properties of N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide?
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide has a molecular weight of 532.34 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126248504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).