4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid

C20H19ClF2O3S — CID 121447388

IUPAC4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid
SMILESCC1(C)Cc2cc(Cl)cc(-c3cc(F)c(SCCCC(=O)O)c(F)c3)c2O1
InChIInChI=1S/C20H19ClF2O3S/c1-20(2)10-12-6-13(21)9-14(18(12)26-20)11-7-15(22)19(16(23)8-11)27-5-3-4-17(24)25/h6-9H,3-5,10H2,1-2H3,(H,24,25)
InChIKeyDQBUUAVDQCUDKR-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.96
Rot. Bonds6

About 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid

4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid (PubChem CID 121447388) has the molecular formula C20H19ClF2O3S and a molecular weight of 412.89 g/mol. Its IUPAC name is 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid
PubChem CID121447388
Molecular FormulaC20H19ClF2O3S
Molecular Weight412.89 g/mol
Exact Mass412.07
IUPAC Name4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid
SMILESCC1(C)Cc2cc(Cl)cc(-c3cc(F)c(SCCCC(=O)O)c(F)c3)c2O1
InChIInChI=1S/C20H19ClF2O3S/c1-20(2)10-12-6-13(21)9-14(18(12)26-20)11-7-15(22)19(16(23)8-11)27-5-3-4-17(24)25/h6-9H,3-5,10H2,1-2H3,(H,24,25)
InChIKeyDQBUUAVDQCUDKR-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid with MolForge

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Related Compounds

6-chloro-8-(4-(ethylthio)phenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 11464135
4-(2,6-difluoro-4-spiro[3H-1-benzofuran-2,1'-cyclopentane]-7-ylphenyl)sulfanylbutanoic acid
CID 121447208
5-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
CID 121446979
4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
CID 121447342
(2R)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934510
(2S)-6-chloro-8-(4-ethylsulfanylphenyl)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
CID 58934929
(2S)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69416141
(S)-4-(5-chloro-2,3-dihydrobenzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-((R)-toluene-4-sulfinylmethyl)pentan-2-ol
CID 69416142
4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]pentan-2-ol
CID 69416143
(2R)-4-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-[(4-methylphenyl)sulfinylmethyl]pentan-2-ol
CID 69418744
(R)-4-(5-chloro-2,3-dihydrobenzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-((R)-toluene-4-sulfinylmethyl)pentan-2-ol
CID 69418747
(S)-4-(5-chloro-2,3-dihydrobenzofuran-7-yl)-1,1,1-trifluoro-4-methyl-2-p-tolylsulfanylmethylpentan-2-ol
CID 69419561

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid?
The IUPAC name of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid (CID 121447388) is 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid?
The canonical SMILES for 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid is CC1(C)Cc2cc(Cl)cc(-c3cc(F)c(SCCCC(=O)O)c(F)c3)c2O1.
What is the InChIKey of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid?
The InChIKey is DQBUUAVDQCUDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2O3S/c1-20(2)10-12-6-13(21)9-14(18(12)26-20)11-7-15(22)19(16(23)8-11)27-5-3-4-17(24)25/h6-9H,3-5,10H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid?
4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid has a molecular weight of 412.89 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]sulfanylbutanoic acid is sourced from PubChem (CID 121447388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).