3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one

C32H31Cl2FN2O2 — CID 91408011

About 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one

3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (PubChem CID 91408011) has the molecular formula C32H31Cl2FN2O2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
• PubChem CID: 91408011
• Molecular Formula: C32H31Cl2FN2O2
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.17
• IUPAC Name: 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one
• SMILES: CC(C)(C)c1ccc(C(=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)c2ccc(Cl)c(Cl)c2)cc1
• InChI: InChI=1S/C32H31Cl2FN2O2/c1-31(2,3)24-10-7-21(8-11-24)26(22-9-12-27(33)28(34)18-22)19-30(38)37-15-13-32(14-16-37)20-29(36-39-32)23-5-4-6-25(35)17-23/h4-12,17-20,36H,13-16H2,1-3H3
• InChIKey: KHFKDCFZALFFMW-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one (CID 91408011) is 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one.

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

The canonical SMILES for 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is CC(C)(C)c1ccc(C(=CC(=O)N2CCC3(C=C(c4cccc(F)c4)NO3)CC2)c2ccc(Cl)c(Cl)c2)cc1.

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

The InChIKey is KHFKDCFZALFFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2FN2O2/c1-31(2,3)24-10-7-21(8-11-24)26(22-9-12-27(33)28(34)18-22)19-30(38)37-15-13-32(14-16-37)20-29(36-39-32)23-5-4-6-25(35)17-23/h4-12,17-20,36H,13-16H2,1-3H3.

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

3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one has a molecular weight of 565.52 g/mol, XLogP of 7.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-3-(3,4-dichlorophenyl)-1-[3-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]prop-2-en-1-one is sourced from PubChem (CID 91408011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).