ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate

C27H29Cl2NO4 — CID 67419590

About ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate

ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate (PubChem CID 67419590) has the molecular formula C27H29Cl2NO4 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate
• PubChem CID: 67419590
• Molecular Formula: C27H29Cl2NO4
• Molecular Weight: 502.44 g/mol
• Exact Mass: 501.15
• IUPAC Name: ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate
• SMILES: C=C(CCc1nc(-c2ccc(Cl)cc2Cl)oc1C(C)C)c1ccc(OCC(=O)OCC)c(C)c1
• InChI: InChI=1S/C27H29Cl2NO4/c1-6-32-25(31)15-33-24-12-8-19(13-18(24)5)17(4)7-11-23-26(16(2)3)34-27(30-23)21-10-9-20(28)14-22(21)29/h8-10,12-14,16H,4,6-7,11,15H2,1-3,5H3
• InChIKey: HHHBWDLVBZRNTM-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 61.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate (CID 67419590) is ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate.

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

The canonical SMILES for ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate is C=C(CCc1nc(-c2ccc(Cl)cc2Cl)oc1C(C)C)c1ccc(OCC(=O)OCC)c(C)c1.

What is the InChIKey of ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate?

The InChIKey is HHHBWDLVBZRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2NO4/c1-6-32-25(31)15-33-24-12-8-19(13-18(24)5)17(4)7-11-23-26(16(2)3)34-27(30-23)21-10-9-20(28)14-22(21)29/h8-10,12-14,16H,4,6-7,11,15H2,1-3,5H3.

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

ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate has a molecular weight of 502.44 g/mol, XLogP of 7.67, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[2-(2,4-dichlorophenyl)-5-propan-2-yl-1,3-oxazol-4-yl]but-1-en-2-yl]-2-methylphenoxy]acetate is sourced from PubChem (CID 67419590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).