About 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid
4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid (PubChem CID 144830150) has the molecular formula C41H48ClNO4
and a molecular weight of 654.29 g/mol. Its IUPAC name is 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid |
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| PubChem CID | 144830150 |
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| Molecular Formula | C41H48ClNO4 |
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| Molecular Weight | 654.29 g/mol |
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| Exact Mass | 653.33 |
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| IUPAC Name | 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid |
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| SMILES | CC(=O)CCCCCCCCN(Cc1ccc(C(=O)O)cc1)CC(OCc1ccc(CCc2ccccc2)cc1)c1cccc(Cl)c1 |
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| InChI | InChI=1S/C41H48ClNO4/c1-32(44)12-7-4-2-3-5-10-27-43(29-35-23-25-37(26-24-35)41(45)46)30-40(38-15-11-16-39(42)28-38)47-31-36-21-19-34(20-22-36)18-17-33-13-8-6-9-14-33/h6,8-9,11,13-16,19-26,28,40H,2-5,7,10,12,17-18,27,29-31H2,1H3,(H,45,46) |
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| InChIKey | QNYDVNBFYZXHNQ-UHFFFAOYSA-N |
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| XLogP | 9.90 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 21 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 654.29 |
| LogP ≤ 5 | 9.90 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Analyze 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid (CID 144830150) is 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid is CC(=O)CCCCCCCCN(Cc1ccc(C(=O)O)cc1)CC(OCc1ccc(CCc2ccccc2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid?
The InChIKey is QNYDVNBFYZXHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48ClNO4/c1-32(44)12-7-4-2-3-5-10-27-43(29-35-23-25-37(26-24-35)41(45)46)30-40(38-15-11-16-39(42)28-38)47-31-36-21-19-34(20-22-36)18-17-33-13-8-6-9-14-33/h6,8-9,11,13-16,19-26,28,40H,2-5,7,10,12,17-18,27,29-31H2,1H3,(H,45,46).
What are the key properties of 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid?
4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid has a molecular weight of 654.29 g/mol, XLogP of 9.90, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3-chlorophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]-(9-oxodecyl)amino]methyl]benzoic acid is sourced from PubChem (CID 144830150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).