(E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide

C24H24ClN3O5 — CID 55915825

About (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide

(E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 55915825) has the molecular formula C24H24ClN3O5 and a molecular weight of 469.93 g/mol. Its IUPAC name is (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 55915825
• Molecular Formula: C24H24ClN3O5
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.14
• IUPAC Name: (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(/C=C/C(=O)Nc2cc(NC(C)=O)ccc2Cl)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C24H24ClN3O5/c1-14-19(15(2)33-28-14)13-32-22-9-5-17(11-23(22)31-4)6-10-24(30)27-21-12-18(26-16(3)29)7-8-20(21)25/h5-12H,13H2,1-4H3,(H,26,29)(H,27,30)/b10-6+
• InChIKey: XPEDVKXPJDTZQI-UXBLZVDNSA-N
• XLogP: 5.14
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
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 (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 55915825) is (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The canonical SMILES for (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2cc(NC(C)=O)ccc2Cl)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The InChIKey is XPEDVKXPJDTZQI-UXBLZVDNSA-N. The full InChI is InChI=1S/C24H24ClN3O5/c1-14-19(15(2)33-28-14)13-32-22-9-5-17(11-23(22)31-4)6-10-24(30)27-21-12-18(26-16(3)29)7-8-20(21)25/h5-12H,13H2,1-4H3,(H,26,29)(H,27,30)/b10-6+.

What are the key properties of (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

(E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 469.93 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-acetamido-2-chlorophenyl)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 55915825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).