About (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
(E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (PubChem CID 110180166) has the molecular formula C35H45NO3
and a molecular weight of 527.75 g/mol. Its IUPAC name is (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one |
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| PubChem CID | 110180166 |
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| Molecular Formula | C35H45NO3 |
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| Molecular Weight | 527.75 g/mol |
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| Exact Mass | 527.34 |
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| IUPAC Name | (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one |
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| SMILES | CC(C)c1ccc(/C=C/C(=O)c2ccc(OCC(O)CNC3CCC(C(C)(C)C)CC3)c3ccccc23)cc1 |
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| InChI | InChI=1S/C35H45NO3/c1-24(2)26-13-10-25(11-14-26)12-20-33(38)31-19-21-34(32-9-7-6-8-30(31)32)39-23-29(37)22-36-28-17-15-27(16-18-28)35(3,4)5/h6-14,19-21,24,27-29,36-37H,15-18,22-23H2,1-5H3/b20-12+ |
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| InChIKey | HHHGPAYSLNEOKA-UDWIEESQSA-N |
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| XLogP | 7.79 |
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| TPSA | 58.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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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 | 527.75 |
| LogP ≤ 5 | 7.79 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one (CID 110180166) is (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is CC(C)c1ccc(/C=C/C(=O)c2ccc(OCC(O)CNC3CCC(C(C)(C)C)CC3)c3ccccc23)cc1.
What is the InChIKey of (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
The InChIKey is HHHGPAYSLNEOKA-UDWIEESQSA-N. The full InChI is InChI=1S/C35H45NO3/c1-24(2)26-13-10-25(11-14-26)12-20-33(38)31-19-21-34(32-9-7-6-8-30(31)32)39-23-29(37)22-36-28-17-15-27(16-18-28)35(3,4)5/h6-14,19-21,24,27-29,36-37H,15-18,22-23H2,1-5H3/b20-12+.
What are the key properties of (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one?
(E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one has a molecular weight of 527.75 g/mol, XLogP of 7.79, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[3-[(4-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]naphthalen-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one is sourced from PubChem (CID 110180166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).