N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

C27H21BrCl2N2O5 — CID 19666670

About N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide

N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666670) has the molecular formula C27H21BrCl2N2O5 and a molecular weight of 604.28 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• PubChem CID: 19666670
• Molecular Formula: C27H21BrCl2N2O5
• Molecular Weight: 604.28 g/mol
• Exact Mass: 602.00
• IUPAC Name: N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• SMILES: CCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C27H21BrCl2N2O5/c1-3-35-24-13-17(10-20(28)25(24)36-14-16-4-9-21(29)22(30)11-16)12-23-27(34)37-26(32-23)18-5-7-19(8-6-18)31-15(2)33/h4-13H,3,14H2,1-2H3,(H,31,33)/b23-12-
• InChIKey: KPMLAMRYPVYQOS-FMCGGJTJSA-N
• XLogP: 7.04
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.28
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666670) is N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

What is the SMILES notation for N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The canonical SMILES for N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is CCOc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The InChIKey is KPMLAMRYPVYQOS-FMCGGJTJSA-N. The full InChI is InChI=1S/C27H21BrCl2N2O5/c1-3-35-24-13-17(10-20(28)25(24)36-14-16-4-9-21(29)22(30)11-16)12-23-27(34)37-26(32-23)18-5-7-19(8-6-18)31-15(2)33/h4-13H,3,14H2,1-2H3,(H,31,33)/b23-12-.

What are the key properties of N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 604.28 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4Z)-4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).