methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate

C22H24F2O3S — CID 162623355

IUPACmethyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H](C=C(F)F)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H24F2O3S/c1-26-22(25)13-14-28-20(15-21(23)24)12-9-17-7-10-19(11-8-17)27-16-18-5-3-2-4-6-18/h2-8,10-11,15,20H,9,12-14,16H2,1H3/t20-/m1/s1
InChIKeyBVOXZNFMGDWFDG-HXUWFJFHSA-N
MW406.49 g/mol
LogP5.64
Rot. Bonds11

About methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate

methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate (PubChem CID 162623355) has the molecular formula C22H24F2O3S and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate
PubChem CID162623355
Molecular FormulaC22H24F2O3S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Namemethyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H](C=C(F)F)CCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H24F2O3S/c1-26-22(25)13-14-28-20(15-21(23)24)12-9-17-7-10-19(11-8-17)27-16-18-5-3-2-4-6-18/h2-8,10-11,15,20H,9,12-14,16H2,1H3/t20-/m1/s1
InChIKeyBVOXZNFMGDWFDG-HXUWFJFHSA-N
XLogP5.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate (CID 162623355) is methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate is COC(=O)CCS[C@@H](C=C(F)F)CCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate?
The InChIKey is BVOXZNFMGDWFDG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H24F2O3S/c1-26-22(25)13-14-28-20(15-21(23)24)12-9-17-7-10-19(11-8-17)27-16-18-5-3-2-4-6-18/h2-8,10-11,15,20H,9,12-14,16H2,1H3/t20-/m1/s1.
What are the key properties of methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate?
methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate has a molecular weight of 406.49 g/mol, XLogP of 5.64, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylpropanoate is sourced from PubChem (CID 162623355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).