About 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 77487553) has the molecular formula C30H25ClFN5O4
and a molecular weight of 574.01 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
Molecular Properties
| Compound Name | 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid |
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| PubChem CID | 77487553 |
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| Molecular Formula | C30H25ClFN5O4 |
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| Molecular Weight | 574.01 g/mol |
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| Exact Mass | 573.16 |
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| IUPAC Name | 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid |
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| SMILES | CC1(c2nc3ccc(F)cc3[nH]2)CC(c2ccc3c(=O)n(-c4ccc(Cl)cc4)c(CCCCC(=O)O)nc3c2)=NO1 |
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| InChI | InChI=1S/C30H25ClFN5O4/c1-30(29-34-22-13-9-19(32)15-24(22)35-29)16-25(36-41-30)17-6-12-21-23(14-17)33-26(4-2-3-5-27(38)39)37(28(21)40)20-10-7-18(31)8-11-20/h6-15H,2-5,16H2,1H3,(H,34,35)(H,38,39) |
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| InChIKey | LVQZRVGRQAOCNL-UHFFFAOYSA-N |
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| XLogP | 5.89 |
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| TPSA | 122.46 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 574.01 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 77487553) is 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is CC1(c2nc3ccc(F)cc3[nH]2)CC(c2ccc3c(=O)n(-c4ccc(Cl)cc4)c(CCCCC(=O)O)nc3c2)=NO1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is LVQZRVGRQAOCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c1-30(29-34-22-13-9-19(32)15-24(22)35-29)16-25(36-41-30)17-6-12-21-23(14-17)33-26(4-2-3-5-27(38)39)37(28(21)40)20-10-7-18(31)8-11-20/h6-15H,2-5,16H2,1H3,(H,34,35)(H,38,39).
What are the key properties of 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 574.01 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 77487553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).