About methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 57231307) has the molecular formula C33H30BrF2NO2S
and a molecular weight of 622.58 g/mol. Its IUPAC name is methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate |
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| PubChem CID | 57231307 |
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| Molecular Formula | C33H30BrF2NO2S |
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| Molecular Weight | 622.58 g/mol |
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| Exact Mass | 621.11 |
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| IUPAC Name | methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate |
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| SMILES | COC(=O)CC1(CSC(CCc2ccccc2Br)c2cccc(C=Cc3ccc4cc(F)c(F)cc4n3)c2)CC1 |
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| InChI | InChI=1S/C33H30BrF2NO2S/c1-39-32(38)20-33(15-16-33)21-40-31(14-11-23-6-2-3-8-27(23)34)25-7-4-5-22(17-25)9-12-26-13-10-24-18-28(35)29(36)19-30(24)37-26/h2-10,12-13,17-19,31H,11,14-16,20-21H2,1H3 |
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| InChIKey | FYTCAMMPNLDPMM-UHFFFAOYSA-N |
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| XLogP | 9.20 |
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| TPSA | 39.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 622.58 |
| LogP ≤ 5 | 9.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate (CID 57231307) is methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC(CCc2ccccc2Br)c2cccc(C=Cc3ccc4cc(F)c(F)cc4n3)c2)CC1.
What is the InChIKey of methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is FYTCAMMPNLDPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30BrF2NO2S/c1-39-32(38)20-33(15-16-33)21-40-31(14-11-23-6-2-3-8-27(23)34)25-7-4-5-22(17-25)9-12-26-13-10-24-18-28(35)29(36)19-30(24)37-26/h2-10,12-13,17-19,31H,11,14-16,20-21H2,1H3.
What are the key properties of methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 622.58 g/mol, XLogP of 9.20, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[3-(2-bromophenyl)-1-[3-[2-(6,7-difluoroquinolin-2-yl)ethenyl]phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 57231307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).