About [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate
[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (PubChem CID 19853307) has the molecular formula C29H21ClFN3O9
and a molecular weight of 609.95 g/mol. Its IUPAC name is [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.
Molecular Properties
| Compound Name | [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate |
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| PubChem CID | 19853307 |
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| Molecular Formula | C29H21ClFN3O9 |
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| Molecular Weight | 609.95 g/mol |
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| Exact Mass | 609.10 |
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| IUPAC Name | [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate |
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| SMILES | COc1ccc(C(=O)Oc2cc(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn(C5CCCO5)c4=O)c3)ncc2Cl)cc1 |
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| InChI | InChI=1S/C29H21ClFN3O9/c1-40-19-9-7-16(8-10-19)27(37)42-22-13-23(32-14-20(22)30)43-28(38)18-5-2-4-17(12-18)25(35)34-26(36)21(31)15-33(29(34)39)24-6-3-11-41-24/h2,4-5,7-10,12-15,24H,3,6,11H2,1H3 |
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| InChIKey | YLGIGAAARAHIAY-UHFFFAOYSA-N |
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| XLogP | 3.64 |
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| TPSA | 145.02 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 609.95 |
| LogP ≤ 5 | 3.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The IUPAC name of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate (CID 19853307) is [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate.
What is the SMILES notation for [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The canonical SMILES for [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is COc1ccc(C(=O)Oc2cc(OC(=O)c3cccc(C(=O)n4c(=O)c(F)cn(C5CCCO5)c4=O)c3)ncc2Cl)cc1.
What is the InChIKey of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
The InChIKey is YLGIGAAARAHIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClFN3O9/c1-40-19-9-7-16(8-10-19)27(37)42-22-13-23(32-14-20(22)30)43-28(38)18-5-2-4-17(12-18)25(35)34-26(36)21(31)15-33(29(34)39)24-6-3-11-41-24/h2,4-5,7-10,12-15,24H,3,6,11H2,1H3.
What are the key properties of [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate?
[5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate has a molecular weight of 609.95 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-(4-methoxybenzoyl)oxy-2-pyridinyl] 3-[5-fluoro-2,6-dioxo-3-(oxolan-2-yl)pyrimidine-1-carbonyl]benzoate is sourced from PubChem (CID 19853307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).