methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate

C22H24F2O3S — CID 162623336

IUPACmethyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS/C(=C\CCc1ccc(OCc2ccccc2)cc1)C(F)F
InChIInChI=1S/C22H24F2O3S/c1-26-21(25)14-15-28-20(22(23)24)9-5-8-17-10-12-19(13-11-17)27-16-18-6-3-2-4-7-18/h2-4,6-7,9-13,22H,5,8,14-16H2,1H3/b20-9-
InChIKeyNGDSIAVQSFJFEN-UKWGHVSLSA-N
MW406.49 g/mol
LogP5.64
Rot. Bonds11

About methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate

methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate (PubChem CID 162623336) has the molecular formula C22H24F2O3S and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
PubChem CID162623336
Molecular FormulaC22H24F2O3S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Namemethyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS/C(=C\CCc1ccc(OCc2ccccc2)cc1)C(F)F
InChIInChI=1S/C22H24F2O3S/c1-26-21(25)14-15-28-20(22(23)24)9-5-8-17-10-12-19(13-11-17)27-16-18-6-3-2-4-7-18/h2-4,6-7,9-13,22H,5,8,14-16H2,1H3/b20-9-
InChIKeyNGDSIAVQSFJFEN-UKWGHVSLSA-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-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate (CID 162623336) is methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate is COC(=O)CCS/C(=C\CCc1ccc(OCc2ccccc2)cc1)C(F)F.
What is the InChIKey of methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
The InChIKey is NGDSIAVQSFJFEN-UKWGHVSLSA-N. The full InChI is InChI=1S/C22H24F2O3S/c1-26-21(25)14-15-28-20(22(23)24)9-5-8-17-10-12-19(13-11-17)27-16-18-6-3-2-4-7-18/h2-4,6-7,9-13,22H,5,8,14-16H2,1H3/b20-9-.
What are the key properties of methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
methyl 3-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-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-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate is sourced from PubChem (CID 162623336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).