About 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen
5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen (PubChem CID 143542628) has the molecular formula C24H34N2O3
and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen.
Molecular Properties
| Compound Name | 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen |
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| PubChem CID | 143542628 |
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| Molecular Formula | C24H34N2O3 |
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| Molecular Weight | 398.55 g/mol |
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| Exact Mass | 398.26 |
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| IUPAC Name | 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen |
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| SMILES | CCOc1ccc2[nH]c(=O)n(C3CCC=C(CC4=CC[C@@H](OC)CC4)CC3)c2c1.[H][H] |
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| InChI | InChI=1S/C24H32N2O3.H2/c1-3-29-21-13-14-22-23(16-21)26(24(27)25-22)19-6-4-5-17(7-10-19)15-18-8-11-20(28-2)12-9-18;/h5,8,13-14,16,19-20H,3-4,6-7,9-12,15H2,1-2H3,(H,25,27);1H/t19?,20-;/m1./s1 |
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| InChIKey | LIDPKJDUFOICKZ-TVEITMRYSA-N |
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| XLogP | 5.53 |
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| TPSA | 56.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 398.55 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen?
The IUPAC name of 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen (CID 143542628) is 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen.
What is the SMILES notation for 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen?
The canonical SMILES for 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen is CCOc1ccc2[nH]c(=O)n(C3CCC=C(CC4=CC[C@@H](OC)CC4)CC3)c2c1.[H][H].
What is the InChIKey of 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen?
The InChIKey is LIDPKJDUFOICKZ-TVEITMRYSA-N. The full InChI is InChI=1S/C24H32N2O3.H2/c1-3-29-21-13-14-22-23(16-21)26(24(27)25-22)19-6-4-5-17(7-10-19)15-18-8-11-20(28-2)12-9-18;/h5,8,13-14,16,19-20H,3-4,6-7,9-12,15H2,1-2H3,(H,25,27);1H/t19?,20-;/m1./s1.
What are the key properties of 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen?
5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen has a molecular weight of 398.55 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-[4-[[(4S)-4-methoxycyclohexen-1-yl]methyl]cyclohept-4-en-1-yl]-1H-benzimidazol-2-one;molecular hydrogen is sourced from PubChem (CID 143542628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).