2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate

C28H29Cl2NO5 — CID 67419197

About 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate (PubChem CID 67419197) has the molecular formula C28H29Cl2NO5 and a molecular weight of 530.45 g/mol. Its IUPAC name is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate
• PubChem CID: 67419197
• Molecular Formula: C28H29Cl2NO5
• Molecular Weight: 530.45 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate
• SMILES: C=CCc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCCOC(C)=O
• InChI: InChI=1S/C28H29Cl2NO5/c1-5-6-20-15-19(7-12-26(20)35-14-13-34-18(4)32)25(33)11-10-24-27(17(2)3)36-28(31-24)22-9-8-21(29)16-23(22)30/h5,7-9,12,15-17H,1,6,10-11,13-14H2,2-4H3
• InChIKey: NKNZKKBAULJYPC-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 78.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate?

The IUPAC name of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate (CID 67419197) is 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate.

What is the SMILES notation for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate?

The canonical SMILES for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate is C=CCc1cc(C(=O)CCc2nc(-c3ccc(Cl)cc3Cl)oc2C(C)C)ccc1OCCOC(C)=O.

What is the InChIKey of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate?

The InChIKey is NKNZKKBAULJYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2NO5/c1-5-6-20-15-19(7-12-26(20)35-14-13-34-18(4)32)25(33)11-10-24-27(17(2)3)36-28(31-24)22-9-8-21(29)16-23(22)30/h5,7-9,12,15-17H,1,6,10-11,13-14H2,2-4H3.

What are the key properties of 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate?

2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate has a molecular weight of 530.45 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]propanoyl]-2-prop-2-enylphenoxy]ethyl acetate is sourced from PubChem (CID 67419197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).