About (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one
(3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one (PubChem CID 58246857) has the molecular formula C30H42ClNO3
and a molecular weight of 500.12 g/mol. Its IUPAC name is (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one.
Molecular Properties
| Compound Name | (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one |
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| PubChem CID | 58246857 |
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| Molecular Formula | C30H42ClNO3 |
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| Molecular Weight | 500.12 g/mol |
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| Exact Mass | 499.29 |
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| IUPAC Name | (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one |
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| SMILES | CNC[C@@H](CC(=O)c1cccc([C@@](O)(CCCCOC)c2cccc(Cl)c2)c1)CC1CCCCC1 |
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| InChI | InChI=1S/C30H42ClNO3/c1-32-22-24(18-23-10-4-3-5-11-23)19-29(33)25-12-8-13-26(20-25)30(34,16-6-7-17-35-2)27-14-9-15-28(31)21-27/h8-9,12-15,20-21,23-24,32,34H,3-7,10-11,16-19,22H2,1-2H3/t24-,30+/m1/s1 |
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| InChIKey | DDKCWCZVCUDADH-HLADLETHSA-N |
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| XLogP | 6.77 |
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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 | 14 |
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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 | 500.12 |
| LogP ≤ 5 | 6.77 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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 (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?
The IUPAC name of (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one (CID 58246857) is (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one.
What is the SMILES notation for (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?
The canonical SMILES for (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one is CNC[C@@H](CC(=O)c1cccc([C@@](O)(CCCCOC)c2cccc(Cl)c2)c1)CC1CCCCC1.
What is the InChIKey of (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?
The InChIKey is DDKCWCZVCUDADH-HLADLETHSA-N. The full InChI is InChI=1S/C30H42ClNO3/c1-32-22-24(18-23-10-4-3-5-11-23)19-29(33)25-12-8-13-26(20-25)30(34,16-6-7-17-35-2)27-14-9-15-28(31)21-27/h8-9,12-15,20-21,23-24,32,34H,3-7,10-11,16-19,22H2,1-2H3/t24-,30+/m1/s1.
What are the key properties of (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one?
(3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one has a molecular weight of 500.12 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]phenyl]-3-(cyclohexylmethyl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 58246857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).