About [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate
[4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate (PubChem CID 67847042) has the molecular formula C31H33NO3
and a molecular weight of 467.61 g/mol. Its IUPAC name is [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate.
Molecular Properties
| Compound Name | [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate |
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| PubChem CID | 67847042 |
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| Molecular Formula | C31H33NO3 |
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| Molecular Weight | 467.61 g/mol |
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| Exact Mass | 467.25 |
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| IUPAC Name | [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate |
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| SMILES | CC(=O)Oc1ccc(C(=C2CCCc3ccccc32)c2ccc(OC(C)N3CCCC3)cc2)cc1 |
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| InChI | InChI=1S/C31H33NO3/c1-22(32-20-5-6-21-32)34-27-16-12-25(13-17-27)31(26-14-18-28(19-15-26)35-23(2)33)30-11-7-9-24-8-3-4-10-29(24)30/h3-4,8,10,12-19,22H,5-7,9,11,20-21H2,1-2H3 |
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| InChIKey | HUOGWQPEDZEFDO-UHFFFAOYSA-N |
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| XLogP | 6.73 |
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| TPSA | 38.77 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 467.61 |
| LogP ≤ 5 | 6.73 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate?
The IUPAC name of [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate (CID 67847042) is [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate?
The canonical SMILES for [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate is CC(=O)Oc1ccc(C(=C2CCCc3ccccc32)c2ccc(OC(C)N3CCCC3)cc2)cc1.
What is the InChIKey of [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate?
The InChIKey is HUOGWQPEDZEFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO3/c1-22(32-20-5-6-21-32)34-27-16-12-25(13-17-27)31(26-14-18-28(19-15-26)35-23(2)33)30-11-7-9-24-8-3-4-10-29(24)30/h3-4,8,10,12-19,22H,5-7,9,11,20-21H2,1-2H3.
What are the key properties of [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate?
[4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate has a molecular weight of 467.61 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,4-dihydro-2H-naphthalen-1-ylidene-[4-(1-pyrrolidin-1-ylethoxy)phenyl]methyl]phenyl] acetate is sourced from PubChem (CID 67847042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).