About [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate
[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate (PubChem CID 54547825) has the molecular formula C78H58O9
and a molecular weight of 1139.31 g/mol. Its IUPAC name is [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate.
Molecular Properties
| Compound Name | [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate |
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| PubChem CID | 54547825 |
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| Molecular Formula | C78H58O9 |
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| Molecular Weight | 1139.31 g/mol |
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| Exact Mass | 1138.41 |
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| IUPAC Name | [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate |
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| SMILES | Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O.Cc1ccc(C(=O)c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1.Cc1ccc(COC(=O)c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1 |
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| InChI | InChI=1S/C29H22O4.C28H20O3.C21H16O2/c1-18-10-12-19(13-11-18)17-33-29(32)24-16-21-7-3-5-9-23(21)27(28(24)31)26-22-8-4-2-6-20(22)14-15-25(26)30;1-17-10-12-19(13-11-17)27(30)23-16-20-7-3-5-9-22(20)26(28(23)31)25-21-8-4-2-6-18(21)14-15-24(25)29;1-13-12-15-7-3-5-9-17(15)20(21(13)23)19-16-8-4-2-6-14(16)10-11-18(19)22/h2-16,30-31H,17H2,1H3;2-16,29,31H,1H3;2-12,22-23H,1H3 |
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| InChIKey | ZHUFGBPHAFZFIX-UHFFFAOYSA-N |
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| XLogP | 18.73 |
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| TPSA | 164.75 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 87 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1139.31 |
| LogP ≤ 5 | 18.73 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate?
The IUPAC name of [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate (CID 54547825) is [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate.
What is the SMILES notation for [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate?
The canonical SMILES for [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate is Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O.Cc1ccc(C(=O)c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1.Cc1ccc(COC(=O)c2cc3ccccc3c(-c3c(O)ccc4ccccc34)c2O)cc1.
What is the InChIKey of [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate?
The InChIKey is ZHUFGBPHAFZFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O4.C28H20O3.C21H16O2/c1-18-10-12-19(13-11-18)17-33-29(32)24-16-21-7-3-5-9-23(21)27(28(24)31)26-22-8-4-2-6-20(22)14-15-25(26)30;1-17-10-12-19(13-11-17)27(30)23-16-20-7-3-5-9-22(20)26(28(23)31)25-21-8-4-2-6-18(21)14-15-24(25)29;1-13-12-15-7-3-5-9-17(15)20(21(13)23)19-16-8-4-2-6-14(16)10-11-18(19)22/h2-16,30-31H,17H2,1H3;2-16,29,31H,1H3;2-12,22-23H,1H3.
What are the key properties of [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate?
[3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate has a molecular weight of 1139.31 g/mol, XLogP of 18.73, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalen-2-yl]-(4-methylphenyl)methanone;1-(2-hydroxynaphthalen-1-yl)-3-methylnaphthalen-2-ol;(4-methylphenyl)methyl 3-hydroxy-4-(2-hydroxynaphthalen-1-yl)naphthalene-2-carboxylate is sourced from PubChem (CID 54547825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).