About (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one
(2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one (PubChem CID 2840942) has the molecular formula C29H34N2O4
and a molecular weight of 474.60 g/mol. Its IUPAC name is (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one.
Molecular Properties
| Compound Name | (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one |
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| PubChem CID | 2840942 |
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| Molecular Formula | C29H34N2O4 |
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| Molecular Weight | 474.60 g/mol |
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| Exact Mass | 474.25 |
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| IUPAC Name | (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one |
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| SMILES | COc1cc(Cc2ccc(N/C=C3\CCCCC3=O)c(OC)c2)ccc1N/C=C1\CCCCC1=O |
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| InChI | InChI=1S/C29H34N2O4/c1-34-28-16-20(11-13-24(28)30-18-22-7-3-5-9-26(22)32)15-21-12-14-25(29(17-21)35-2)31-19-23-8-4-6-10-27(23)33/h11-14,16-19,30-31H,3-10,15H2,1-2H3/b22-18+,23-19+ |
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| InChIKey | ZURILCSXWYNXTC-DPIBHUQISA-N |
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| XLogP | 6.17 |
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| TPSA | 76.66 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 474.60 |
| LogP ≤ 5 | 6.17 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one?
The IUPAC name of (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one (CID 2840942) is (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one.
What is the SMILES notation for (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one?
The canonical SMILES for (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one is COc1cc(Cc2ccc(N/C=C3\CCCCC3=O)c(OC)c2)ccc1N/C=C1\CCCCC1=O.
What is the InChIKey of (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one?
The InChIKey is ZURILCSXWYNXTC-DPIBHUQISA-N. The full InChI is InChI=1S/C29H34N2O4/c1-34-28-16-20(11-13-24(28)30-18-22-7-3-5-9-26(22)32)15-21-12-14-25(29(17-21)35-2)31-19-23-8-4-6-10-27(23)33/h11-14,16-19,30-31H,3-10,15H2,1-2H3/b22-18+,23-19+.
What are the key properties of (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one?
(2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one has a molecular weight of 474.60 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[2-methoxy-4-[[3-methoxy-4-[[(E)-(2-oxocyclohexylidene)methyl]amino]phenyl]methyl]anilino]methylidene]cyclohexan-1-one is sourced from PubChem (CID 2840942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).