About cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid
cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid (PubChem CID 167491666) has the molecular formula C36H45NO4
and a molecular weight of 555.76 g/mol. Its IUPAC name is cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid.
Molecular Properties
| Compound Name | cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid |
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| PubChem CID | 167491666 |
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| Molecular Formula | C36H45NO4 |
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| Molecular Weight | 555.76 g/mol |
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| Exact Mass | 555.33 |
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| IUPAC Name | cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid |
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| SMILES | C1CCC1.CC1CCC1C1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1 |
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| InChI | InChI=1S/C32H37NO4.C4H8/c1-21-9-10-28(21)29-11-12-30(29)33-27-17-23(20-37-31-8-3-2-6-25(31)19-32(35)36)16-26(18-27)24-7-4-5-22(15-24)13-14-34;1-2-4-3-1/h2-8,15-18,21,28-30,33-34H,9-14,19-20H2,1H3,(H,35,36);1-4H2 |
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| InChIKey | AIRAHSXDERTSPG-UHFFFAOYSA-N |
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| XLogP | 7.89 |
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| TPSA | 78.79 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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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 | 555.76 |
| LogP ≤ 5 | 7.89 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
The IUPAC name of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid (CID 167491666) is cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid.
What is the SMILES notation for cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
The canonical SMILES for cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid is C1CCC1.CC1CCC1C1CCC1Nc1cc(COc2ccccc2CC(=O)O)cc(-c2cccc(CCO)c2)c1.
What is the InChIKey of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
The InChIKey is AIRAHSXDERTSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4.C4H8/c1-21-9-10-28(21)29-11-12-30(29)33-27-17-23(20-37-31-8-3-2-6-25(31)19-32(35)36)16-26(18-27)24-7-4-5-22(15-24)13-14-34;1-2-4-3-1/h2-8,15-18,21,28-30,33-34H,9-14,19-20H2,1H3,(H,35,36);1-4H2.
What are the key properties of cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid?
cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid has a molecular weight of 555.76 g/mol, XLogP of 7.89, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;2-[2-[[3-[3-(2-hydroxyethyl)phenyl]-5-[[2-(2-methylcyclobutyl)cyclobutyl]amino]phenyl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 167491666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).