About [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate (PubChem CID 58520027) has the molecular formula C44H32N2O4
and a molecular weight of 652.75 g/mol. Its IUPAC name is [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate.
Molecular Properties
| Compound Name | [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate |
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| PubChem CID | 58520027 |
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| Molecular Formula | C44H32N2O4 |
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| Molecular Weight | 652.75 g/mol |
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| Exact Mass | 652.24 |
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| IUPAC Name | [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate |
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| SMILES | C=CC(=O)Oc1ccc2cc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4cc(OC(=O)C=C)ccc4c3)ccc2c1 |
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| InChI | InChI=1S/C44H32N2O4/c1-3-43(47)49-41-25-17-31-27-39(19-15-33(31)29-41)46(40-20-16-34-30-42(50-44(48)4-2)26-18-32(34)28-40)38-23-21-37(22-24-38)45(35-11-7-5-8-12-35)36-13-9-6-10-14-36/h3-30H,1-2H2 |
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| InChIKey | KOLUODPGUOFLGV-UHFFFAOYSA-N |
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| XLogP | 11.12 |
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| TPSA | 59.08 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 652.75 |
| LogP ≤ 5 | 11.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate?
The IUPAC name of [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate (CID 58520027) is [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate.
What is the SMILES notation for [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate?
The canonical SMILES for [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate is C=CC(=O)Oc1ccc2cc(N(c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3ccc4cc(OC(=O)C=C)ccc4c3)ccc2c1.
What is the InChIKey of [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate?
The InChIKey is KOLUODPGUOFLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O4/c1-3-43(47)49-41-25-17-31-27-39(19-15-33(31)29-41)46(40-20-16-34-30-42(50-44(48)4-2)26-18-32(34)28-40)38-23-21-37(22-24-38)45(35-11-7-5-8-12-35)36-13-9-6-10-14-36/h3-30H,1-2H2.
What are the key properties of [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate?
[6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate has a molecular weight of 652.75 g/mol, XLogP of 11.12, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(N-phenylanilino)-N-(6-prop-2-enoyloxynaphthalen-2-yl)anilino]naphthalen-2-yl] prop-2-enoate is sourced from PubChem (CID 58520027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).