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

C25H22F2O3S — CID 162623311

IUPAC4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22F2O3S/c26-24(27)16-23(31-22-14-9-20(10-15-22)25(28)29)13-8-18-6-11-21(12-7-18)30-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2,(H,28,29)
InChIKeyXZQNDUFAZVOSCF-UHFFFAOYSA-N
MW440.51 g/mol
LogP6.84
Rot. Bonds10

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

4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid (PubChem CID 162623311) has the molecular formula C25H22F2O3S and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid
PubChem CID162623311
Molecular FormulaC25H22F2O3S
Molecular Weight440.51 g/mol
Exact Mass440.13
IUPAC Name4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C25H22F2O3S/c26-24(27)16-23(31-22-14-9-20(10-15-22)25(28)29)13-8-18-6-11-21(12-7-18)30-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2,(H,28,29)
InChIKeyXZQNDUFAZVOSCF-UHFFFAOYSA-N
XLogP6.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-Ethoxyphenyl)-3-[4-(methylthio)phenyl]-2-propen-1-one
CID 5378514
BAY-x-7195
CID 6442328
2-{[2-(4-Methoxyphenyl)-2-oxoethyl]sulfanyl}benzoic acid
CID 1539829
3-[2-[2-[(4-Fluorophenyl)methoxy]-5-methylsulfanylphenyl]cyclopenten-1-yl]benzoic acid
CID 10151282
3-[2-[5-(Methylthio)-2-(phenylmethoxy)phenyl]-1-cyclopenten-1-yl]benzoic acid
CID 10194556
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
4-{2-Oxo-3-[4-(4-phenyl-butylsulfanyl)-phenoxy]-propoxy}-benzoic acid
CID 44320336
4-[2-oxo-3-[4-(5-phenylpentylsulfanyl)phenoxy]propoxy]benzoic Acid
CID 9804496
2-[[2-methoxy-5-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]phenyl]methylsulfanyl]acetic acid
CID 24677423
rac-2-(4-Phenylthiomethyl-phenoxy)-3-phenyl-propanoic Acid
CID 44481227
3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid (CID 162623311) is 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid is O=C(O)c1ccc(SC(C=C(F)F)CCc2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid?
The InChIKey is XZQNDUFAZVOSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O3S/c26-24(27)16-23(31-22-14-9-20(10-15-22)25(28)29)13-8-18-6-11-21(12-7-18)30-17-19-4-2-1-3-5-19/h1-7,9-12,14-16,23H,8,13,17H2,(H,28,29).
What are the key properties of 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid?
4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid has a molecular weight of 440.51 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-1-en-3-yl]sulfanylbenzoic acid is sourced from PubChem (CID 162623311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).