About 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde
3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde (PubChem CID 72950385) has the molecular formula C31H31ClN4O5
and a molecular weight of 575.07 g/mol. Its IUPAC name is 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde.
Molecular Properties
| Compound Name | 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde |
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| PubChem CID | 72950385 |
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| Molecular Formula | C31H31ClN4O5 |
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| Molecular Weight | 575.07 g/mol |
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| Exact Mass | 574.20 |
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| IUPAC Name | 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde |
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| SMILES | CC(C)Oc1ccc(C=O)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O |
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| InChI | InChI=1S/C31H31ClN4O5/c1-21(2)41-28-12-7-22(19-37)17-27(28)36-29(33-26-6-4-3-5-25(26)31(36)39)18-34-13-15-35(16-14-34)30(38)20-40-24-10-8-23(32)9-11-24/h3-12,17,19,21H,13-16,18,20H2,1-2H3 |
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| InChIKey | NMXCZPFSJOMPKM-UHFFFAOYSA-N |
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| XLogP | 4.36 |
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| TPSA | 93.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 575.07 |
| LogP ≤ 5 | 4.36 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde?
The IUPAC name of 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde (CID 72950385) is 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde?
The canonical SMILES for 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde is CC(C)Oc1ccc(C=O)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O.
What is the InChIKey of 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde?
The InChIKey is NMXCZPFSJOMPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN4O5/c1-21(2)41-28-12-7-22(19-37)17-27(28)36-29(33-26-6-4-3-5-25(26)31(36)39)18-34-13-15-35(16-14-34)30(38)20-40-24-10-8-23(32)9-11-24/h3-12,17,19,21H,13-16,18,20H2,1-2H3.
What are the key properties of 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde?
3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde has a molecular weight of 575.07 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-4-oxoquinazolin-3-yl]-4-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 72950385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).