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

C26H20Cl2N2O5 — CID 19666666

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

N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (PubChem CID 19666666) has the molecular formula C26H20Cl2N2O5 and a molecular weight of 511.36 g/mol. Its IUPAC name is N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• PubChem CID: 19666666
• Molecular Formula: C26H20Cl2N2O5
• Molecular Weight: 511.36 g/mol
• Exact Mass: 510.07
• IUPAC Name: N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
• SMILES: COc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C26H20Cl2N2O5/c1-15(31)29-19-7-5-18(6-8-19)25-30-22(26(32)35-25)12-16-4-10-23(24(13-16)33-2)34-14-17-3-9-20(27)21(28)11-17/h3-13H,14H2,1-2H3,(H,29,31)/b22-12-
• InChIKey: ZHMWCUFFLOTZKV-UUYOSTAYSA-N
• XLogP: 5.88
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.36
LogP ≤ 5	5.88
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-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide?

The IUPAC name of N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide (CID 19666666) is N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide.

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

The canonical SMILES for N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is COc1cc(/C=C2\N=C(c3ccc(NC(C)=O)cc3)OC2=O)ccc1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is ZHMWCUFFLOTZKV-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O5/c1-15(31)29-19-7-5-18(6-8-19)25-30-22(26(32)35-25)12-16-4-10-23(24(13-16)33-2)34-14-17-3-9-20(27)21(28)11-17/h3-13H,14H2,1-2H3,(H,29,31)/b22-12-.

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

N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide has a molecular weight of 511.36 g/mol, XLogP of 5.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide is sourced from PubChem (CID 19666666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).