About 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate
2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (PubChem CID 89029395) has the molecular formula C35H32N2O5
and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
Molecular Properties
| Compound Name | 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate |
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| PubChem CID | 89029395 |
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| Molecular Formula | C35H32N2O5 |
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| Molecular Weight | 560.65 g/mol |
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| Exact Mass | 560.23 |
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| IUPAC Name | 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate |
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| SMILES | C=C(C)c1ccc(C(C)(C)NC(=O)OCCc2ccc(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)cc2)cc1 |
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| InChI | InChI=1S/C35H32N2O5/c1-21(2)23-11-13-24(14-12-23)35(3,4)37-34(41)42-20-19-22-9-15-25(16-10-22)36-28-17-18-29(38)31-30(28)32(39)26-7-5-6-8-27(26)33(31)40/h5-18,36,38H,1,19-20H2,2-4H3,(H,37,41) |
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| InChIKey | TYJODWPNVHZRFD-UHFFFAOYSA-N |
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| XLogP | 7.15 |
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| TPSA | 104.73 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 560.65 |
| LogP ≤ 5 | 7.15 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The IUPAC name of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate (CID 89029395) is 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate.
What is the SMILES notation for 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The canonical SMILES for 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is C=C(C)c1ccc(C(C)(C)NC(=O)OCCc2ccc(Nc3ccc(O)c4c3C(=O)c3ccccc3C4=O)cc2)cc1.
What is the InChIKey of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
The InChIKey is TYJODWPNVHZRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O5/c1-21(2)23-11-13-24(14-12-23)35(3,4)37-34(41)42-20-19-22-9-15-25(16-10-22)36-28-17-18-29(38)31-30(28)32(39)26-7-5-6-8-27(26)33(31)40/h5-18,36,38H,1,19-20H2,2-4H3,(H,37,41).
What are the key properties of 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate?
2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate has a molecular weight of 560.65 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]phenyl]ethyl N-[2-(4-prop-1-en-2-ylphenyl)propan-2-yl]carbamate is sourced from PubChem (CID 89029395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).