About 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid
4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (PubChem CID 70900089) has the molecular formula C29H32ClFN2O3
and a molecular weight of 511.04 g/mol. Its IUPAC name is 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid |
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| PubChem CID | 70900089 |
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| Molecular Formula | C29H32ClFN2O3 |
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| Molecular Weight | 511.04 g/mol |
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| Exact Mass | 510.21 |
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| IUPAC Name | 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid |
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| SMILES | CC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2C(c1ccc(C(=O)O)cc1)C1CC1 |
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| InChI | InChI=1S/C29H32ClFN2O3/c1-28(2,3)21-12-14-29(15-13-21)32-24(20-10-11-23(31)22(30)16-20)26(34)33(29)25(17-4-5-17)18-6-8-19(9-7-18)27(35)36/h6-11,16-17,21,25H,4-5,12-15H2,1-3H3,(H,35,36) |
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| InChIKey | BLDUXAHMZPHDMB-UHFFFAOYSA-N |
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| XLogP | 6.89 |
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| TPSA | 69.97 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 511.04 |
| LogP ≤ 5 | 6.89 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The IUPAC name of 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid (CID 70900089) is 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid.
What is the SMILES notation for 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The canonical SMILES for 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is CC(C)(C)C1CCC2(CC1)N=C(c1ccc(F)c(Cl)c1)C(=O)N2C(c1ccc(C(=O)O)cc1)C1CC1.
What is the InChIKey of 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
The InChIKey is BLDUXAHMZPHDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN2O3/c1-28(2,3)21-12-14-29(15-13-21)32-24(20-10-11-23(31)22(30)16-20)26(34)33(29)25(17-4-5-17)18-6-8-19(9-7-18)27(35)36/h6-11,16-17,21,25H,4-5,12-15H2,1-3H3,(H,35,36).
What are the key properties of 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid?
4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid has a molecular weight of 511.04 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-tert-butyl-2-(3-chloro-4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzoic acid is sourced from PubChem (CID 70900089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).