About methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate
methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate (PubChem CID 129242398) has the molecular formula C30H31Cl2NO4
and a molecular weight of 540.49 g/mol. Its IUPAC name is methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate.
Molecular Properties
| Compound Name | methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate |
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| PubChem CID | 129242398 |
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| Molecular Formula | C30H31Cl2NO4 |
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| Molecular Weight | 540.49 g/mol |
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| Exact Mass | 539.16 |
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| IUPAC Name | methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate |
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| SMILES | COC(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl |
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| InChI | InChI=1S/C30H31Cl2NO4/c1-35-29(34)9-5-2-6-20-16-27(32)21(17-26(20)31)19-36-30(13-14-30)25-18-33-15-12-23(25)24-7-3-4-8-28(24)37-22-10-11-22/h3-4,7-8,12,15-18,22H,2,5-6,9-11,13-14,19H2,1H3 |
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| InChIKey | UEGQPTAAWSDXPO-UHFFFAOYSA-N |
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| XLogP | 7.69 |
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| TPSA | 57.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 540.49 |
| LogP ≤ 5 | 7.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate?
The IUPAC name of methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate (CID 129242398) is methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate.
What is the SMILES notation for methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate?
The canonical SMILES for methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate is COC(=O)CCCCc1cc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)cc1Cl.
What is the InChIKey of methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate?
The InChIKey is UEGQPTAAWSDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2NO4/c1-35-29(34)9-5-2-6-20-16-27(32)21(17-26(20)31)19-36-30(13-14-30)25-18-33-15-12-23(25)24-7-3-4-8-28(24)37-22-10-11-22/h3-4,7-8,12,15-18,22H,2,5-6,9-11,13-14,19H2,1H3.
What are the key properties of methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate?
methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate has a molecular weight of 540.49 g/mol, XLogP of 7.69, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2,5-dichloro-4-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]pentanoate is sourced from PubChem (CID 129242398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).