About 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (PubChem CID 91209252) has the molecular formula C27H30F3NO5
and a molecular weight of 505.53 g/mol. Its IUPAC name is 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
Molecular Properties
| Compound Name | 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid |
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| PubChem CID | 91209252 |
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| Molecular Formula | C27H30F3NO5 |
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| Molecular Weight | 505.53 g/mol |
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| Exact Mass | 505.21 |
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| IUPAC Name | 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid |
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| SMILES | O=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1 |
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| InChI | InChI=1S/C27H30F3NO5/c28-27(29,30)20-8-6-10-23(18-20)36-22-9-5-7-19(17-22)24(32)14-12-21-13-15-25(33)31(21)16-4-2-1-3-11-26(34)35/h5-10,12,14,17-18,21,24,32H,1-4,11,13,15-16H2,(H,34,35)/t21?,24-/m1/s1 |
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| InChIKey | FZNCJENGTXXHBQ-MQNHUJCZSA-N |
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| XLogP | 6.11 |
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| TPSA | 87.07 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 505.53 |
| LogP ≤ 5 | 6.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The IUPAC name of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid (CID 91209252) is 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid.
What is the SMILES notation for 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The canonical SMILES for 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC1C=C[C@@H](O)c1cccc(Oc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
The InChIKey is FZNCJENGTXXHBQ-MQNHUJCZSA-N. The full InChI is InChI=1S/C27H30F3NO5/c28-27(29,30)20-8-6-10-23(18-20)36-22-9-5-7-19(17-22)24(32)14-12-21-13-15-25(33)31(21)16-4-2-1-3-11-26(34)35/h5-10,12,14,17-18,21,24,32H,1-4,11,13,15-16H2,(H,34,35)/t21?,24-/m1/s1.
What are the key properties of 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid?
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid has a molecular weight of 505.53 g/mol, XLogP of 6.11, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid is sourced from PubChem (CID 91209252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).