About 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid
4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid (PubChem CID 67020673) has the molecular formula C35H35NO3
and a molecular weight of 517.67 g/mol. Its IUPAC name is 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid |
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| PubChem CID | 67020673 |
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| Molecular Formula | C35H35NO3 |
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| Molecular Weight | 517.67 g/mol |
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| Exact Mass | 517.26 |
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| IUPAC Name | 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid |
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| SMILES | Cc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc(C(C)(C)C)c2N(C)Cc2ccccc2)cc1 |
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| InChI | InChI=1S/C35H35NO3/c1-24-11-16-27(17-12-24)30-21-29(32(37)20-15-25-13-18-28(19-14-25)34(38)39)22-31(35(2,3)4)33(30)36(5)23-26-9-7-6-8-10-26/h6-14,16-19,21-22,32,37H,23H2,1-5H3,(H,38,39) |
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| InChIKey | RFFKWTNQQWLXEK-UHFFFAOYSA-N |
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| XLogP | 7.38 |
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| TPSA | 60.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.67 |
| LogP ≤ 5 | 7.38 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The IUPAC name of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid (CID 67020673) is 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid is Cc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cc3)cc(C(C)(C)C)c2N(C)Cc2ccccc2)cc1.
What is the InChIKey of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
The InChIKey is RFFKWTNQQWLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35NO3/c1-24-11-16-27(17-12-24)30-21-29(32(37)20-15-25-13-18-28(19-14-25)34(38)39)22-31(35(2,3)4)33(30)36(5)23-26-9-7-6-8-10-26/h6-14,16-19,21-22,32,37H,23H2,1-5H3,(H,38,39).
What are the key properties of 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid?
4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid has a molecular weight of 517.67 g/mol, XLogP of 7.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[benzyl(methyl)amino]-3-tert-butyl-5-(4-methylphenyl)phenyl]-3-hydroxyprop-1-ynyl]benzoic acid is sourced from PubChem (CID 67020673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).