About 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea
1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea (PubChem CID 87947860) has the molecular formula C33H29ClN2O3
and a molecular weight of 537.06 g/mol. Its IUPAC name is 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea.
Molecular Properties
| Compound Name | 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea |
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| PubChem CID | 87947860 |
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| Molecular Formula | C33H29ClN2O3 |
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| Molecular Weight | 537.06 g/mol |
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| Exact Mass | 536.19 |
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| IUPAC Name | 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea |
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| SMILES | Cc1ccccc1N(Cc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)C(=O)N(C)Cl |
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| InChI | InChI=1S/C33H29ClN2O3/c1-22-5-3-4-6-32(22)36(33(39)35(2)34)21-24-9-7-23(8-10-24)19-31-29(25-11-14-27(37)15-12-25)17-13-26-20-28(38)16-18-30(26)31/h3-18,20,37-38H,19,21H2,1-2H3 |
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| InChIKey | FOJPJSPJGCUABH-UHFFFAOYSA-N |
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| XLogP | 8.03 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 537.06 |
| LogP ≤ 5 | 8.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N-halo', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?
The IUPAC name of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea (CID 87947860) is 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?
The canonical SMILES for 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea is Cc1ccccc1N(Cc1ccc(Cc2c(-c3ccc(O)cc3)ccc3cc(O)ccc23)cc1)C(=O)N(C)Cl.
What is the InChIKey of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?
The InChIKey is FOJPJSPJGCUABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClN2O3/c1-22-5-3-4-6-32(22)36(33(39)35(2)34)21-24-9-7-23(8-10-24)19-31-29(25-11-14-27(37)15-12-25)17-13-26-20-28(38)16-18-30(26)31/h3-18,20,37-38H,19,21H2,1-2H3.
What are the key properties of 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea?
1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea has a molecular weight of 537.06 g/mol, XLogP of 8.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[[4-[[6-hydroxy-2-(4-hydroxyphenyl)naphthalen-1-yl]methyl]phenyl]methyl]-1-methyl-3-(2-methylphenyl)urea is sourced from PubChem (CID 87947860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).