About 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate (PubChem CID 2734070) has the molecular formula C40H38N2O6
and a molecular weight of 642.75 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate.
Molecular Properties
| Compound Name | 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate |
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| PubChem CID | 2734070 |
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| Molecular Formula | C40H38N2O6 |
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| Molecular Weight | 642.75 g/mol |
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| Exact Mass | 642.27 |
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| IUPAC Name | 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate |
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| SMILES | COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)c(OC)c1 |
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| InChI | InChI=1S/C40H38N2O6/c1-26-12-14-27(15-13-26)23-41-38(43)25-47-29-18-16-28(17-19-29)39(35-21-20-30(45-2)22-37(35)46-3)42-40(44)48-24-36-33-10-6-4-8-31(33)32-9-5-7-11-34(32)36/h4-22,36,39H,23-25H2,1-3H3,(H,41,43)(H,42,44) |
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| InChIKey | NZMJHARNPOGNCZ-UHFFFAOYSA-N |
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| XLogP | 7.34 |
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| TPSA | 95.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 642.75 |
| LogP ≤ 5 | 7.34 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate (CID 2734070) is 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate is COc1ccc(C(NC(=O)OCC2c3ccccc3-c3ccccc32)c2ccc(OCC(=O)NCc3ccc(C)cc3)cc2)c(OC)c1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate?
The InChIKey is NZMJHARNPOGNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O6/c1-26-12-14-27(15-13-26)23-41-38(43)25-47-29-18-16-28(17-19-29)39(35-21-20-30(45-2)22-37(35)46-3)42-40(44)48-24-36-33-10-6-4-8-31(33)32-9-5-7-11-34(32)36/h4-22,36,39H,23-25H2,1-3H3,(H,41,43)(H,42,44).
What are the key properties of 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate?
9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate has a molecular weight of 642.75 g/mol, XLogP of 7.34, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[(2,4-dimethoxyphenyl)-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethoxy]phenyl]methyl]carbamate is sourced from PubChem (CID 2734070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).