About (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate
(3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate (PubChem CID 70384206) has the molecular formula C49H44ClN3O6
and a molecular weight of 806.36 g/mol. Its IUPAC name is (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate.
Molecular Properties
| Compound Name | (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate |
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| PubChem CID | 70384206 |
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| Molecular Formula | C49H44ClN3O6 |
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| Molecular Weight | 806.36 g/mol |
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| Exact Mass | 805.29 |
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| IUPAC Name | (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate |
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| SMILES | CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Cl.CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C |
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| InChI | InChI=1S/C28H26N2O3.C21H18ClNO3/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2;1-2-6-19(24)17-12-23-18-10-9-14(11-16(18)20(17)22)13-26-21(25)15-7-4-3-5-8-15/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30);3-5,7-12H,2,6,13H2,1H3 |
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| InChIKey | CLCRSDUIFIQJAL-UHFFFAOYSA-N |
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| XLogP | 11.85 |
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| TPSA | 124.55 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 59 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 806.36 |
| LogP ≤ 5 | 11.85 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
The IUPAC name of (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate (CID 70384206) is (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate.
What is the SMILES notation for (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
The canonical SMILES for (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate is CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Cl.CCCC(=O)c1cnc2ccc(COC(=O)c3ccccc3)cc2c1Nc1ccccc1C.
What is the InChIKey of (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
The InChIKey is CLCRSDUIFIQJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3.C21H18ClNO3/c1-3-9-26(31)23-17-29-25-15-14-20(18-33-28(32)21-11-5-4-6-12-21)16-22(25)27(23)30-24-13-8-7-10-19(24)2;1-2-6-19(24)17-12-23-18-10-9-14(11-16(18)20(17)22)13-26-21(25)15-7-4-3-5-8-15/h4-8,10-17H,3,9,18H2,1-2H3,(H,29,30);3-5,7-12H,2,6,13H2,1H3.
What are the key properties of (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate?
(3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate has a molecular weight of 806.36 g/mol, XLogP of 11.85, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butanoyl-4-chloroquinolin-6-yl)methyl benzoate;[3-butanoyl-4-(2-methylanilino)quinolin-6-yl]methyl benzoate is sourced from PubChem (CID 70384206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).