About [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone
[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone (PubChem CID 67594243) has the molecular formula C32H34ClNO4
and a molecular weight of 532.08 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone.
Molecular Properties
| Compound Name | [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone |
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| PubChem CID | 67594243 |
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| Molecular Formula | C32H34ClNO4 |
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| Molecular Weight | 532.08 g/mol |
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| Exact Mass | 531.22 |
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| IUPAC Name | [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone |
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| SMILES | COc1ccc2c(C(=O)C3=CCC(OCCN4CCCCC4)C=C3)c(-c3ccc(OC)c(Cl)c3)ccc2c1 |
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| InChI | InChI=1S/C32H34ClNO4/c1-36-26-12-14-28-23(20-26)8-13-27(24-9-15-30(37-2)29(33)21-24)31(28)32(35)22-6-10-25(11-7-22)38-19-18-34-16-4-3-5-17-34/h6-10,12-15,20-21,25H,3-5,11,16-19H2,1-2H3 |
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| InChIKey | WTSZAJQSFXMHFB-UHFFFAOYSA-N |
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| XLogP | 7.12 |
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| TPSA | 48.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 532.08 |
| LogP ≤ 5 | 7.12 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone (CID 67594243) is [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone is COc1ccc2c(C(=O)C3=CCC(OCCN4CCCCC4)C=C3)c(-c3ccc(OC)c(Cl)c3)ccc2c1.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
The InChIKey is WTSZAJQSFXMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO4/c1-36-26-12-14-28-23(20-26)8-13-27(24-9-15-30(37-2)29(33)21-24)31(28)32(35)22-6-10-25(11-7-22)38-19-18-34-16-4-3-5-17-34/h6-10,12-15,20-21,25H,3-5,11,16-19H2,1-2H3.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone?
[2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone has a molecular weight of 532.08 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-6-methoxynaphthalen-1-yl]-[4-(2-piperidin-1-ylethoxy)cyclohexa-1,5-dien-1-yl]methanone is sourced from PubChem (CID 67594243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).