3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid

C23H22F2O4S — CID 69179215

IUPAC3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cc2sc(C(=O)O)c(Oc3ccc(C4CCCCC4)cc3)c2cc1OC(F)F
InChIInChI=1S/C23H22F2O4S/c1-13-11-19-17(12-18(13)29-23(24)25)20(21(30-19)22(26)27)28-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,26,27)
InChIKeyJQDNFBCOOQTBAJ-UHFFFAOYSA-N
MW432.49 g/mol
LogP7.35
Rot. Bonds6

About 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid

3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 69179215) has the molecular formula C23H22F2O4S and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID69179215
Molecular FormulaC23H22F2O4S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1cc2sc(C(=O)O)c(Oc3ccc(C4CCCCC4)cc3)c2cc1OC(F)F
InChIInChI=1S/C23H22F2O4S/c1-13-11-19-17(12-18(13)29-23(24)25)20(21(30-19)22(26)27)28-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,26,27)
InChIKeyJQDNFBCOOQTBAJ-UHFFFAOYSA-N
XLogP7.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-fluoro-4-[5-methoxy-2-(2-methoxyphenyl)-1-benzothiophen-3-yl]benzoate
CID 44142402
(2E)-2-[[5-(1-benzothiophen-2-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylidene]hexanoic acid
CID 118726947
3-(Carboxymethoxy)-6-phenyl-1-benzothiophene-2-carboxylic acid
CID 23646653
3-(Carboxymethoxy)-6-(4-hydroxyphenyl)-1-benzothiophene-2-carboxylic acid
CID 23646654
(E)-3-[4-[[6-fluoro-2-(3-fluorobenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 167440107
(E)-3-[4-[[2-(2-ethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 167440109
(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]-2-fluorophenyl]prop-2-enoic acid
CID 167440113
(E)-3-[4-[(2-benzoyl-6-fluoro-1-benzothiophen-3-yl)oxy]phenyl]prop-2-enoic acid
CID 167440116
(E)-3-[4-[[2-(2,6-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 167440121
ER degrader 4
CID 167440131
(E)-3-[4-[[2-(3,5-dimethylbenzoyl)-6-fluoro-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 167440132
(E)-3-[4-[[6-fluoro-2-(4-fluoro-2-methylbenzoyl)-1-benzothiophen-3-yl]oxy]phenyl]prop-2-enoic acid
CID 167440134

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid (CID 69179215) is 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid is Cc1cc2sc(C(=O)O)c(Oc3ccc(C4CCCCC4)cc3)c2cc1OC(F)F.
What is the InChIKey of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is JQDNFBCOOQTBAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2O4S/c1-13-11-19-17(12-18(13)29-23(24)25)20(21(30-19)22(26)27)28-16-9-7-15(8-10-16)14-5-3-2-4-6-14/h7-12,14,23H,2-6H2,1H3,(H,26,27).
What are the key properties of 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid?
3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 432.49 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexylphenoxy)-5-(difluoromethoxy)-6-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 69179215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).