About 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol
2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (PubChem CID 144676637) has the molecular formula C29H34ClNO4S
and a molecular weight of 528.11 g/mol. Its IUPAC name is 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.
Molecular Properties
| Compound Name | 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol |
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| PubChem CID | 144676637 |
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| Molecular Formula | C29H34ClNO4S |
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| Molecular Weight | 528.11 g/mol |
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| Exact Mass | 527.19 |
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| IUPAC Name | 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol |
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| SMILES | CC(C)(C)O.Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)=O)Cc2cccc(Cl)c2-3)cc1 |
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| InChI | InChI=1S/C25H24ClNO3S.C4H10O/c1-14-8-10-17(11-9-14)22-16(3)23-24-18(6-5-7-20(24)26)13-27(31(4)30)25(23)15(2)19(22)12-21(28)29;1-4(2,3)5/h5-11H,12-13H2,1-4H3,(H,28,29);5H,1-3H3 |
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| InChIKey | WFVHIKBCGFVHPY-UHFFFAOYSA-N |
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| XLogP | 6.62 |
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| TPSA | 77.84 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 4 |
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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 | 528.11 |
| LogP ≤ 5 | 6.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The IUPAC name of 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol (CID 144676637) is 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol.
What is the SMILES notation for 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The canonical SMILES for 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.Cc1ccc(-c2c(C)c3c(c(C)c2CC(=O)O)N(S(C)=O)Cc2cccc(Cl)c2-3)cc1.
What is the InChIKey of 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
The InChIKey is WFVHIKBCGFVHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3S.C4H10O/c1-14-8-10-17(11-9-14)22-16(3)23-24-18(6-5-7-20(24)26)13-27(31(4)30)25(23)15(2)19(22)12-21(28)29;1-4(2,3)5/h5-11H,12-13H2,1-4H3,(H,28,29);5H,1-3H3.
What are the key properties of 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol?
2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol has a molecular weight of 528.11 g/mol, XLogP of 6.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-chloro-1,4-dimethyl-2-(4-methylphenyl)-5-methylsulfinyl-6H-phenanthridin-3-yl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 144676637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).