About tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (PubChem CID 10603321) has the molecular formula C30H39Cl2NO6
and a molecular weight of 580.55 g/mol. Its IUPAC name is tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
Molecular Properties
| Compound Name | tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| PubChem CID | 10603321 |
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| Molecular Formula | C30H39Cl2NO6 |
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| Molecular Weight | 580.55 g/mol |
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| Exact Mass | 579.22 |
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| IUPAC Name | tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate |
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| SMILES | CCCC/C(=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1 |
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| InChI | InChI=1S/C30H39Cl2NO6/c1-8-9-11-22(14-15-33(27(34)37-29(2,3)4)39-28(35)38-30(5,6)7)23-12-10-13-26(18-23)36-20-21-16-24(31)19-25(32)17-21/h10,12-14,16-19H,8-9,11,15,20H2,1-7H3/b22-14- |
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| InChIKey | BRZYCCPNBXWGGF-HMAPJEAMSA-N |
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| XLogP | 9.25 |
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| TPSA | 74.30 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 580.55 |
| LogP ≤ 5 | 9.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The IUPAC name of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate (CID 10603321) is tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate.
What is the SMILES notation for tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The canonical SMILES for tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is CCCC/C(=C/CN(OC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c1cccc(OCc2cc(Cl)cc(Cl)c2)c1.
What is the InChIKey of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
The InChIKey is BRZYCCPNBXWGGF-HMAPJEAMSA-N. The full InChI is InChI=1S/C30H39Cl2NO6/c1-8-9-11-22(14-15-33(27(34)37-29(2,3)4)39-28(35)38-30(5,6)7)23-12-10-13-26(18-23)36-20-21-16-24(31)19-25(32)17-21/h10,12-14,16-19H,8-9,11,15,20H2,1-7H3/b22-14-.
What are the key properties of tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate?
tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate has a molecular weight of 580.55 g/mol, XLogP of 9.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [[(Z)-3-[3-[(3,5-dichlorophenyl)methoxy]phenyl]hept-2-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate is sourced from PubChem (CID 10603321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).