butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

C31H49N3O5 — CID 162518975

About butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate

butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (PubChem CID 162518975) has the molecular formula C31H49N3O5 and a molecular weight of 543.75 g/mol. Its IUPAC name is butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
• PubChem CID: 162518975
• Molecular Formula: C31H49N3O5
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.37
• IUPAC Name: butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate
• SMILES: CCCC.CCCCc1cc(CC)cc(NC2=NCC(C(=O)OCC)(c3cc(C(O)(CC)CC)on3)O2)c1C
• InChI: InChI=1S/C27H39N3O5.C4H10/c1-7-12-13-20-14-19(8-2)15-21(18(20)6)29-25-28-17-27(34-25,24(31)33-11-5)22-16-23(35-30-22)26(32,9-3)10-4;1-3-4-2/h14-16,32H,7-13,17H2,1-6H3,(H,28,29);3-4H2,1-2H3
• InChIKey: OXCMZNJBZKBFRR-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 106.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

The IUPAC name of butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate (CID 162518975) is butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate.

What is the SMILES notation for butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

The canonical SMILES for butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is CCCC.CCCCc1cc(CC)cc(NC2=NCC(C(=O)OCC)(c3cc(C(O)(CC)CC)on3)O2)c1C.

What is the InChIKey of butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

The InChIKey is OXCMZNJBZKBFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O5.C4H10/c1-7-12-13-20-14-19(8-2)15-21(18(20)6)29-25-28-17-27(34-25,24(31)33-11-5)22-16-23(35-30-22)26(32,9-3)10-4;1-3-4-2/h14-16,32H,7-13,17H2,1-6H3,(H,28,29);3-4H2,1-2H3.

What are the key properties of butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate?

butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate has a molecular weight of 543.75 g/mol, XLogP of 6.96, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethyl 2-(3-butyl-5-ethyl-2-methylanilino)-5-[5-(3-hydroxypentan-3-yl)-1,2-oxazol-3-yl]-4H-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 162518975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).