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

C22H24F2O3S — CID 175255626

IUPACmethyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC(=CCCc1ccc(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
InChIKeyNGDSIAVQSFJFEN-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.64
Rot. Bonds11

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

methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate (PubChem CID 175255626) has the molecular formula C22H24F2O3S and a molecular weight of 406.49 g/mol. Its IUPAC name is methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
PubChem CID175255626
Molecular FormulaC22H24F2O3S
Molecular Weight406.49 g/mol
Exact Mass406.14
IUPAC Namemethyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC(=CCCc1ccc(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
InChIKeyNGDSIAVQSFJFEN-UHFFFAOYSA-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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Related Compounds

methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
methyl hypoiodite;methyl 3-(4-phenylmethoxyphenyl)propanoate
CID 142194241
1-[(Z)-5,5-difluoro-4-(3-methylphenyl)sulfanylpent-3-enyl]-4-phenylmethoxybenzene
CID 162623344
methyl 2-(4-phenylmethoxyphenyl)acetate
CID 2756645
methyl 3-[4-[(4-aminophenyl)methoxy]phenyl]propanoate
CID 23143251
(4-phenylmethoxyphenyl) 3-(4-methoxyphenyl)propanoate
CID 19221107
methyl 4-oxo-3-(4-phenylmethoxyphenyl)butanoate
CID 118619469
methyl (4-phenylmethoxyphenyl)methylsulfanylformate
CID 90180076
methyl 3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoate
CID 67485483
4-(methylamino)-N-[2-(4-phenylmethoxyphenyl)ethyl]butanamide
CID 119735749
methyl (2S)-2-[(2-methoxy-2-oxoethyl)amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 170966374
methyl (Z,3R)-3-(4-phenylmethoxyphenyl)hex-4-enoate
CID 118619340

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate (CID 175255626) is methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate is COC(=O)CCSC(=CCCc1ccc(OCc2ccccc2)cc1)C(F)F.
What is the InChIKey of methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
The InChIKey is NGDSIAVQSFJFEN-UHFFFAOYSA-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.
What are the key properties of methyl 3-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate?
methyl 3-[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-[1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylpropanoate is sourced from PubChem (CID 175255626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).