About 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid (PubChem CID 124980035) has the molecular formula C27H24Cl2FNO4
and a molecular weight of 516.40 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid.
Molecular Properties
| Compound Name | 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid |
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| PubChem CID | 124980035 |
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| Molecular Formula | C27H24Cl2FNO4 |
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| Molecular Weight | 516.40 g/mol |
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| Exact Mass | 515.11 |
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| IUPAC Name | 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid |
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| SMILES | C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1 |
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| InChI | InChI=1S/C27H24Cl2FNO4/c1-27(13-18-5-7-22(29)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(28)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m1/s1 |
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| InChIKey | MFZWHAVTMBBDIS-HHHXNRCGSA-N |
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| XLogP | 5.72 |
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| TPSA | 66.84 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 516.40 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid (CID 124980035) is 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid is C[C@@]1(Cc2ccc(Cl)c(F)c2)Cc2cc(CC(=O)N(CC(=O)O)Cc3cccc(Cl)c3)ccc2O1.
What is the InChIKey of 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid?
The InChIKey is MFZWHAVTMBBDIS-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H24Cl2FNO4/c1-27(13-18-5-7-22(29)23(30)11-18)14-20-9-17(6-8-24(20)35-27)12-25(32)31(16-26(33)34)15-19-3-2-4-21(28)10-19/h2-11H,12-16H2,1H3,(H,33,34)/t27-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid?
2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid has a molecular weight of 516.40 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 124980035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).