About methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate
methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate (PubChem CID 10842322) has the molecular formula C38H31Cl3N2O4
and a molecular weight of 686.04 g/mol. Its IUPAC name is methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate.
Molecular Properties
| Compound Name | methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate |
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| PubChem CID | 10842322 |
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| Molecular Formula | C38H31Cl3N2O4 |
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| Molecular Weight | 686.04 g/mol |
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| Exact Mass | 684.13 |
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| IUPAC Name | methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate |
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| SMILES | COC(=O)CCC(C)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1cc(Cl)c(OCc2ccc3ccccc3n2)c(Cl)c1 |
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| InChI | InChI=1S/C38H31Cl3N2O4/c1-38(18-17-36(44)45-2,26-13-16-35(30(39)19-26)46-22-28-14-11-24-7-3-5-9-33(24)42-28)27-20-31(40)37(32(41)21-27)47-23-29-15-12-25-8-4-6-10-34(25)43-29/h3-16,19-21H,17-18,22-23H2,1-2H3 |
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| InChIKey | CHUWWDUAATXQLR-UHFFFAOYSA-N |
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| XLogP | 10.16 |
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| TPSA | 70.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 686.04 |
| LogP ≤ 5 | 10.16 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The IUPAC name of methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate (CID 10842322) is methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate.
What is the SMILES notation for methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The canonical SMILES for methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate is COC(=O)CCC(C)(c1ccc(OCc2ccc3ccccc3n2)c(Cl)c1)c1cc(Cl)c(OCc2ccc3ccccc3n2)c(Cl)c1.
What is the InChIKey of methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
The InChIKey is CHUWWDUAATXQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl3N2O4/c1-38(18-17-36(44)45-2,26-13-16-35(30(39)19-26)46-22-28-14-11-24-7-3-5-9-33(24)42-28)27-20-31(40)37(32(41)21-27)47-23-29-15-12-25-8-4-6-10-34(25)43-29/h3-16,19-21H,17-18,22-23H2,1-2H3.
What are the key properties of methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate?
methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate has a molecular weight of 686.04 g/mol, XLogP of 10.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-chloro-4-(quinolin-2-ylmethoxy)phenyl]-4-[3,5-dichloro-4-(quinolin-2-ylmethoxy)phenyl]pentanoate is sourced from PubChem (CID 10842322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).