ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate

C31H40N2O5 — CID 59138169

About ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate

ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate (PubChem CID 59138169) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate.

Molecular Properties

• Compound Name: ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate
• PubChem CID: 59138169
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OCC)c2)cc1OC
• InChI: InChI=1S/C31H40N2O5/c1-6-8-14-27-32-31(17-9-10-18-31)28(34)33(27)21-24-16-15-23(20-26(24)36-5)22-12-11-13-25(19-22)38-30(3,4)29(35)37-7-2/h11-13,15-16,19-20H,6-10,14,17-18,21H2,1-5H3
• InChIKey: CKCSIMHNDPMKHA-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate?

The IUPAC name of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate (CID 59138169) is ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate.

What is the SMILES notation for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate?

The canonical SMILES for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cccc(OC(C)(C)C(=O)OCC)c2)cc1OC.

What is the InChIKey of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate?

The InChIKey is CKCSIMHNDPMKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-6-8-14-27-32-31(17-9-10-18-31)28(34)33(27)21-24-16-15-23(20-26(24)36-5)22-12-11-13-25(19-22)38-30(3,4)29(35)37-7-2/h11-13,15-16,19-20H,6-10,14,17-18,21H2,1-5H3.

What are the key properties of ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate?

ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate has a molecular weight of 520.67 g/mol, XLogP of 6.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]-3-methoxyphenyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59138169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).