About 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (PubChem CID 142785796) has the molecular formula C29H29ClF3NO5
and a molecular weight of 564.00 g/mol. Its IUPAC name is 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid |
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| PubChem CID | 142785796 |
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| Molecular Formula | C29H29ClF3NO5 |
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| Molecular Weight | 564.00 g/mol |
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| Exact Mass | 563.17 |
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| IUPAC Name | 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid |
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| SMILES | COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCC(=O)C(C)(C)Oc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C29H29ClF3NO5/c1-28(2,39-22-8-6-21(30)7-9-22)26(35)12-13-34-17-19-16-20(29(31,32)33)5-10-23(19)24-14-18(15-27(36)37)4-11-25(24)38-3/h4-11,14,16,34H,12-13,15,17H2,1-3H3,(H,36,37) |
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| InChIKey | UEWWUOFLYPTJNL-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 84.86 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.00 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid (CID 142785796) is 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is COc1ccc(CC(=O)O)cc1-c1ccc(C(F)(F)F)cc1CNCCC(=O)C(C)(C)Oc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is UEWWUOFLYPTJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3NO5/c1-28(2,39-22-8-6-21(30)7-9-22)26(35)12-13-34-17-19-16-20(29(31,32)33)5-10-23(19)24-14-18(15-27(36)37)4-11-25(24)38-3/h4-11,14,16,34H,12-13,15,17H2,1-3H3,(H,36,37).
What are the key properties of 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 564.00 g/mol, XLogP of 6.57, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 142785796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).