About [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate (PubChem CID 3592192) has the molecular formula C37H28N2O4
and a molecular weight of 564.64 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate.
Molecular Properties
| Compound Name | [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate |
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| PubChem CID | 3592192 |
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| Molecular Formula | C37H28N2O4 |
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| Molecular Weight | 564.64 g/mol |
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| Exact Mass | 564.20 |
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| IUPAC Name | [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate |
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| SMILES | COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2c3ccccc3cc3ccccc23)cc1 |
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| InChI | InChI=1S/C37H28N2O4/c1-42-30-18-16-25(17-19-30)34-22-33(29-15-14-24-8-2-3-9-26(24)20-29)38-39(34)35(40)23-43-37(41)36-31-12-6-4-10-27(31)21-28-11-5-7-13-32(28)36/h2-21,34H,22-23H2,1H3 |
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| InChIKey | MWSYWTVXGILFCG-UHFFFAOYSA-N |
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| XLogP | 7.69 |
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| TPSA | 68.20 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 564.64 |
| LogP ≤ 5 | 7.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate (CID 3592192) is [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2c3ccccc3cc3ccccc23)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate?
The InChIKey is MWSYWTVXGILFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28N2O4/c1-42-30-18-16-25(17-19-30)34-22-33(29-15-14-24-8-2-3-9-26(24)20-29)38-39(34)35(40)23-43-37(41)36-31-12-6-4-10-27(31)21-28-11-5-7-13-32(28)36/h2-21,34H,22-23H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate?
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] anthracene-9-carboxylate is sourced from PubChem (CID 3592192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).