About tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate
tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate (PubChem CID 70100279) has the molecular formula C30H29Cl2N3O8S
and a molecular weight of 662.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate.
Molecular Properties
| Compound Name | tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate |
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| PubChem CID | 70100279 |
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| Molecular Formula | C30H29Cl2N3O8S |
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| Molecular Weight | 662.55 g/mol |
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| Exact Mass | 661.11 |
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| IUPAC Name | tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate |
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| SMILES | CC(=O)N(c1ccc(OCCCC(=O)OC(C)(C)C)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21 |
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| InChI | InChI=1S/C30H29Cl2N3O8S/c1-19(36)33(22-10-12-23(13-11-22)42-17-5-6-27(37)43-30(2,3)4)34-26-18-21(32)9-16-25(26)28(38)35(29(34)39)44(40,41)24-14-7-20(31)8-15-24/h7-16,18H,5-6,17H2,1-4H3 |
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| InChIKey | IWDKUDSXHOZYLW-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 133.98 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 662.55 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate?
The IUPAC name of tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate (CID 70100279) is tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate?
The canonical SMILES for tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate is CC(=O)N(c1ccc(OCCCC(=O)OC(C)(C)C)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate?
The InChIKey is IWDKUDSXHOZYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29Cl2N3O8S/c1-19(36)33(22-10-12-23(13-11-22)42-17-5-6-27(37)43-30(2,3)4)34-26-18-21(32)9-16-25(26)28(38)35(29(34)39)44(40,41)24-14-7-20(31)8-15-24/h7-16,18H,5-6,17H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate?
tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate has a molecular weight of 662.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[acetyl-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]amino]phenoxy]butanoate is sourced from PubChem (CID 70100279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).