About 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde
8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (PubChem CID 156822226) has the molecular formula C29H15Cl2F3N2O4
and a molecular weight of 583.35 g/mol. Its IUPAC name is 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
Molecular Properties
| Compound Name | 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde |
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| PubChem CID | 156822226 |
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| Molecular Formula | C29H15Cl2F3N2O4 |
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| Molecular Weight | 583.35 g/mol |
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| Exact Mass | 582.04 |
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| IUPAC Name | 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde |
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| SMILES | O=Cc1ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)cc1OC(F)(F)F |
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| InChI | InChI=1S/C29H15Cl2F3N2O4/c30-26-20(16-7-8-18(14-37)24(11-16)40-29(32,33)34)3-1-5-22(26)23-6-2-4-21(27(23)31)17-9-10-36-25(12-17)35-13-19(15-38)28(36)39/h1-15H |
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| InChIKey | RQEFWUKSUWHMRP-UHFFFAOYSA-N |
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| XLogP | 7.53 |
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| TPSA | 77.74 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.35 |
| LogP ≤ 5 | 7.53 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The IUPAC name of 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde (CID 156822226) is 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde.
What is the SMILES notation for 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The canonical SMILES for 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is O=Cc1ccc(-c2cccc(-c3cccc(-c4ccn5c(=O)c(C=O)cnc5c4)c3Cl)c2Cl)cc1OC(F)(F)F.
What is the InChIKey of 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
The InChIKey is RQEFWUKSUWHMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H15Cl2F3N2O4/c30-26-20(16-7-8-18(14-37)24(11-16)40-29(32,33)34)3-1-5-22(26)23-6-2-4-21(27(23)31)17-9-10-36-25(12-17)35-13-19(15-38)28(36)39/h1-15H.
What are the key properties of 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde?
8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde has a molecular weight of 583.35 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-chloro-3-[2-chloro-3-[4-formyl-3-(trifluoromethoxy)phenyl]phenyl]phenyl]-4-oxopyrido[1,2-a]pyrimidine-3-carbaldehyde is sourced from PubChem (CID 156822226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).