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

C26H24F2O3S — CID 162623334

IUPACmethyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C26H24F2O3S/c1-30-26(29)21-12-16-23(17-13-21)32-24(25(27)28)9-5-8-19-10-14-22(15-11-19)31-18-20-6-3-2-4-7-20/h2-4,6-7,9-17,25H,5,8,18H2,1H3/b24-9-
InChIKeyOZAFVYCCESEAER-OPVMPGTRSA-N
MW454.54 g/mol
LogP6.93
Rot. Bonds10

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

methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate (PubChem CID 162623334) has the molecular formula C26H24F2O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate
PubChem CID162623334
Molecular FormulaC26H24F2O3S
Molecular Weight454.54 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C26H24F2O3S/c1-30-26(29)21-12-16-23(17-13-21)32-24(25(27)28)9-5-8-19-10-14-22(15-11-19)31-18-20-6-3-2-4-7-20/h2-4,6-7,9-17,25H,5,8,18H2,1H3/b24-9-
InChIKeyOZAFVYCCESEAER-OPVMPGTRSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.54
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
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BAY-x-7195
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2-[2-[4-(4-Methoxyphenyl)phenyl]sulfanylphenyl]acetic acid
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(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
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(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
2-(4-Butoxy-benzylidene)-benzo[b]thiophen-3-one
CID 1732631
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
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Acetic acid 4-[4-(4-methanesulfonyl-phenyl)-2-oxo-2,5-dihydro-furan-3-yl]-phenyl ester
CID 10090654
6-(4-Ethoxy-phenyl)-3-(4-methanesulfonyl-phenyl)-4-phenyl-pyran-2-one
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3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915
3-[4-[[2-(Trifluoromethylsulfanyl)phenyl]methoxy]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate?
The IUPAC name of methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate (CID 162623334) is methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate is COC(=O)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1.
What is the InChIKey of methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate?
The InChIKey is OZAFVYCCESEAER-OPVMPGTRSA-N. The full InChI is InChI=1S/C26H24F2O3S/c1-30-26(29)21-12-16-23(17-13-21)32-24(25(27)28)9-5-8-19-10-14-22(15-11-19)31-18-20-6-3-2-4-7-20/h2-4,6-7,9-17,25H,5,8,18H2,1H3/b24-9-.
What are the key properties of methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate?
methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate has a molecular weight of 454.54 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoate is sourced from PubChem (CID 162623334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).