2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid

C26H29F3O4S — CID 11466064

IUPAC2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid
SMILESCCCCC(CCOc1ccc(CC(=O)O)cc1OC)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C26H29F3O4S/c1-4-5-6-18(11-12-33-21-10-7-17(14-24(30)31)13-22(21)32-3)25-16(2)20-9-8-19(26(27,28)29)15-23(20)34-25/h7-10,13,15,18H,4-6,11-12,14H2,1-3H3,(H,30,31)
InChIKeyZNMQOXPLRKBIES-UHFFFAOYSA-N
MW494.58 g/mol
LogP7.61
Rot. Bonds11

About 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid

2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid (PubChem CID 11466064) has the molecular formula C26H29F3O4S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid
PubChem CID11466064
Molecular FormulaC26H29F3O4S
Molecular Weight494.58 g/mol
Exact Mass494.17
IUPAC Name2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid
SMILESCCCCC(CCOc1ccc(CC(=O)O)cc1OC)c1sc2cc(C(F)(F)F)ccc2c1C
InChIInChI=1S/C26H29F3O4S/c1-4-5-6-18(11-12-33-21-10-7-17(14-24(30)31)13-22(21)32-3)25-16(2)20-9-8-19(26(27,28)29)15-23(20)34-25/h7-10,13,15,18H,4-6,11-12,14H2,1-3H3,(H,30,31)
InChIKeyZNMQOXPLRKBIES-UHFFFAOYSA-N
XLogP7.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-[4-[2-[(3,4-dimethoxyphenyl)methyl]-1-benzothiophen-3-yl]phenyl]phenoxy]-3-phenylpropanoic acid
CID 10675095
2-(6-(3-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432402
2-(6-(4-((4-(Trifluoromethyl)phenoxy)methyl)benzyloxy)benzo[b]thiophen-3-yl)acetic acid
CID 44432403
Methyl 5,6-dimethoxy-2-(4-methoxyphenyl)-1-benzothiophene-3-carboxylate
CID 25058320
ethyl 2-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233238
ethyl 2-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-1-benzothiophene-6-carboxylate
CID 53233241
3-[2-Methyl-4-[[3-(2-methylpropyl)-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
CID 10322751
2-[3-[2-[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propoxy]phenyl]acetic Acid
CID 10388201
{6-[4-(4-Trifluoromethyl-benzyloxy)-benzyloxy]-benzo[b]thiophen-3-yl}-acetic acid
CID 11155683
{6-[3-(4-Trifluoromethylbenzyloxy)-benzyloxy]-benzo[b]thiophen-3-yl}-acetic acid
CID 11236802
3-[4-({3-[3-Methyl-6-(trifluoromethyl)-1-benzothien-2-yl]heptyl}oxy)phenyl]propanoic acid
CID 11271540
{[2-Methyl-4-({5-(methyloxy)-3-[3-methyl-6-(trifluoromethyl)-1-benzothien-2-yl]pentyl}oxy)phenyl]oxy}acetic acid
CID 11375383

Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid (CID 11466064) is 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid is CCCCC(CCOc1ccc(CC(=O)O)cc1OC)c1sc2cc(C(F)(F)F)ccc2c1C.
What is the InChIKey of 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid?
The InChIKey is ZNMQOXPLRKBIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3O4S/c1-4-5-6-18(11-12-33-21-10-7-17(14-24(30)31)13-22(21)32-3)25-16(2)20-9-8-19(26(27,28)29)15-23(20)34-25/h7-10,13,15,18H,4-6,11-12,14H2,1-3H3,(H,30,31).
What are the key properties of 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid?
2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid has a molecular weight of 494.58 g/mol, XLogP of 7.61, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]heptoxy]phenyl]acetic acid is sourced from PubChem (CID 11466064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).