About 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one
3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one (PubChem CID 123255137) has the molecular formula C35H46F3NO3
and a molecular weight of 585.75 g/mol. Its IUPAC name is 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one.
Molecular Properties
| Compound Name | 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one |
|---|
| PubChem CID | 123255137 |
|---|
| Molecular Formula | C35H46F3NO3 |
|---|
| Molecular Weight | 585.75 g/mol |
|---|
| Exact Mass | 585.34 |
|---|
| IUPAC Name | 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one |
|---|
| SMILES | CC1=C(C(=O)CCCCCC/N=C2/C=CCC(C(F)(F)F)C2)C2(CCCC(C(C)Cc3ccccc3)CCC2)OC1=O |
|---|
| InChI | InChI=1S/C35H46F3NO3/c1-25(23-27-13-6-5-7-14-27)28-15-11-20-34(21-12-16-28)32(26(2)33(41)42-34)31(40)19-8-3-4-9-22-39-30-18-10-17-29(24-30)35(36,37)38/h5-7,10,13-14,18,25,28-29H,3-4,8-9,11-12,15-17,19-24H2,1-2H3/b39-30- |
|---|
| InChIKey | ROCDIMJBSVEJOF-RRCMXBARSA-N |
|---|
| XLogP | 8.94 |
|---|
| TPSA | 55.73 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 42 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 585.75 |
| LogP ≤ 5 | 8.94 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
Analyze 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one?
The IUPAC name of 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one (CID 123255137) is 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one.
What is the SMILES notation for 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one?
The canonical SMILES for 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one is CC1=C(C(=O)CCCCCC/N=C2/C=CCC(C(F)(F)F)C2)C2(CCCC(C(C)Cc3ccccc3)CCC2)OC1=O.
What is the InChIKey of 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one?
The InChIKey is ROCDIMJBSVEJOF-RRCMXBARSA-N. The full InChI is InChI=1S/C35H46F3NO3/c1-25(23-27-13-6-5-7-14-27)28-15-11-20-34(21-12-16-28)32(26(2)33(41)42-34)31(40)19-8-3-4-9-22-39-30-18-10-17-29(24-30)35(36,37)38/h5-7,10,13-14,18,25,28-29H,3-4,8-9,11-12,15-17,19-24H2,1-2H3/b39-30-.
What are the key properties of 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one?
3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one has a molecular weight of 585.75 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-9-(1-phenylpropan-2-yl)-4-[7-[[5-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]heptanoyl]-1-oxaspiro[4.7]dodec-3-en-2-one is sourced from PubChem (CID 123255137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).