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

C25H22F2O3S — CID 162623272

IUPAC4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C25H22F2O3S/c26-24(27)23(31-22-15-11-20(12-16-22)25(28)29)8-4-7-18-9-13-21(14-10-18)30-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17H2,(H,28,29)/b23-8-
InChIKeyUPFIVGYJYXUFAF-NYAPKIOYSA-N
MW440.51 g/mol
LogP6.84
Rot. Bonds10

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

4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid (PubChem CID 162623272) has the molecular formula C25H22F2O3S and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid
PubChem CID162623272
Molecular FormulaC25H22F2O3S
Molecular Weight440.51 g/mol
Exact Mass440.13
IUPAC Name4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid
SMILESO=C(O)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1
InChIInChI=1S/C25H22F2O3S/c26-24(27)23(31-22-15-11-20(12-16-22)25(28)29)8-4-7-18-9-13-21(14-10-18)30-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17H2,(H,28,29)/b23-8-
InChIKeyUPFIVGYJYXUFAF-NYAPKIOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid?
The IUPAC name of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid (CID 162623272) is 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid?
The canonical SMILES for 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid is O=C(O)c1ccc(S/C(=C\CCc2ccc(OCc3ccccc3)cc2)C(F)F)cc1.
What is the InChIKey of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid?
The InChIKey is UPFIVGYJYXUFAF-NYAPKIOYSA-N. The full InChI is InChI=1S/C25H22F2O3S/c26-24(27)23(31-22-15-11-20(12-16-22)25(28)29)8-4-7-18-9-13-21(14-10-18)30-17-19-5-2-1-3-6-19/h1-3,5-6,8-16,24H,4,7,17H2,(H,28,29)/b23-8-.
What are the key properties of 4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid?
4-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-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-[(Z)-1,1-difluoro-5-(4-phenylmethoxyphenyl)pent-2-en-2-yl]sulfanylbenzoic acid is sourced from PubChem (CID 162623272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).