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

C26H24F2O3S — CID 162623319

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

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

methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate (PubChem CID 162623319) has the molecular formula C26H24F2O3S and a molecular weight of 454.54 g/mol. Its IUPAC name is methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate
PubChem CID162623319
Molecular FormulaC26H24F2O3S
Molecular Weight454.54 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C26H24F2O3S/c1-30-26(29)21-10-15-23(16-11-21)32-24(17-25(27)28)14-9-19-7-12-22(13-8-19)31-18-20-5-3-2-4-6-20/h2-8,10-13,15-17,24H,9,14,18H2,1H3
InChIKeyLTTAJNLFAAJQPG-UHFFFAOYSA-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

3-(Benzenesulfonyl)-3-(4-methoxyphenyl)-1-phenyl-1-propanone
CID 3135155
1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
BAY-x-7195
CID 6442328
2-(4-methoxyphenyl)-4H-3,1-benzoxathiin-4-one
CID 2920736
3-[2-[2-[(2,4-Difluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10288374
2-(4-(2-(4-Butyrylphenoxy)-3-(4-(trifluoromethyl)phenoxy)propylthio)-2-methylphenoxy)acetic acid
CID 11421645
2-[[4-(2-Fluoropropoxy)phenyl]methylsulfanyl]-3-methylchromen-4-one
CID 17756172
(E)-2-(4-fluorophenyl)sulfanyl-1,3-bis(4-methoxyphenyl)prop-2-en-1-one
CID 24957424
(E)-1-(4-methoxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5378221
3-(4-Methoxyphenyl)-3-(4-methylphenyl)sulfonyl-1-phenyl-1-propanone
CID 2884084
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
CID 11213001

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate?
The IUPAC name of methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate (CID 162623319) is methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate?
The canonical SMILES for methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate is COC(=O)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate?
The InChIKey is LTTAJNLFAAJQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2O3S/c1-30-26(29)21-10-15-23(16-11-21)32-24(17-25(27)28)14-9-19-7-12-22(13-8-19)31-18-20-5-3-2-4-6-20/h2-8,10-13,15-17,24H,9,14,18H2,1H3.
What are the key properties of methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate?
methyl 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-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-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoate is sourced from PubChem (CID 162623319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).