About phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate
phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate (PubChem CID 53261342) has the molecular formula C29H30BrNO5
and a molecular weight of 552.47 g/mol. Its IUPAC name is phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate.
Molecular Properties
| Compound Name | phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate |
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| PubChem CID | 53261342 |
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| Molecular Formula | C29H30BrNO5 |
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| Molecular Weight | 552.47 g/mol |
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| Exact Mass | 551.13 |
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| IUPAC Name | phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate |
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| SMILES | C=CCN(CC=C)c1c(C)c(C(=O)Oc2ccccc2)c(OC(=O)OC(C)(C)C)c2cc(Br)ccc12 |
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| InChI | InChI=1S/C29H30BrNO5/c1-7-16-31(17-8-2)25-19(3)24(27(32)34-21-12-10-9-11-13-21)26(35-28(33)36-29(4,5)6)23-18-20(30)14-15-22(23)25/h7-15,18H,1-2,16-17H2,3-6H3 |
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| InChIKey | WLQYMABAGFJQFL-UHFFFAOYSA-N |
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| XLogP | 7.62 |
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| TPSA | 65.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.47 |
| LogP ≤ 5 | 7.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate?
The IUPAC name of phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate (CID 53261342) is phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate.
What is the SMILES notation for phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate?
The canonical SMILES for phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate is C=CCN(CC=C)c1c(C)c(C(=O)Oc2ccccc2)c(OC(=O)OC(C)(C)C)c2cc(Br)ccc12.
What is the InChIKey of phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate?
The InChIKey is WLQYMABAGFJQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrNO5/c1-7-16-31(17-8-2)25-19(3)24(27(32)34-21-12-10-9-11-13-21)26(35-28(33)36-29(4,5)6)23-18-20(30)14-15-22(23)25/h7-15,18H,1-2,16-17H2,3-6H3.
What are the key properties of phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate?
phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate has a molecular weight of 552.47 g/mol, XLogP of 7.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[bis(prop-2-enyl)amino]-7-bromo-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyloxy]naphthalene-2-carboxylate is sourced from PubChem (CID 53261342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).