3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one

C31H34N2O3S — CID 69278830

About 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one

3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one (PubChem CID 69278830) has the molecular formula C31H34N2O3S and a molecular weight of 514.69 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one
• PubChem CID: 69278830
• Molecular Formula: C31H34N2O3S
• Molecular Weight: 514.69 g/mol
• Exact Mass: 514.23
• IUPAC Name: 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one
• SMILES: COc1cccc(C2=NOC3(CCN(C(=O)C=C(c4ccc(C(C)(C)C)cc4)c4ccsc4)CC3)C2)c1
• InChI: InChI=1S/C31H34N2O3S/c1-30(2,3)25-10-8-22(9-11-25)27(24-12-17-37-21-24)19-29(34)33-15-13-31(14-16-33)20-28(32-36-31)23-6-5-7-26(18-23)35-4/h5-12,17-19,21H,13-16,20H2,1-4H3
• InChIKey: KNHRWZBHQRPSAU-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

The IUPAC name of 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one (CID 69278830) is 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one.

What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

The canonical SMILES for 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one is COc1cccc(C2=NOC3(CCN(C(=O)C=C(c4ccc(C(C)(C)C)cc4)c4ccsc4)CC3)C2)c1.

What is the InChIKey of 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

The InChIKey is KNHRWZBHQRPSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O3S/c1-30(2,3)25-10-8-22(9-11-25)27(24-12-17-37-21-24)19-29(34)33-15-13-31(14-16-33)20-28(32-36-31)23-6-5-7-26(18-23)35-4/h5-12,17-19,21H,13-16,20H2,1-4H3.

What are the key properties of 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one?

3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one has a molecular weight of 514.69 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-1-[3-(3-methoxyphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]-3-thiophen-3-ylprop-2-en-1-one is sourced from PubChem (CID 69278830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).