5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid

C26H21F4NO5 — CID 123230045

IUPAC5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(OCC(F)(F)F)c(-c3ccc(OC)c(C(=O)O)c3)cc12
InChIInChI=1S/C26H21F4NO5/c1-31-12-20-18-10-17(15-5-8-21(34-2)19(9-15)25(32)33)22(35-13-26(28,29)30)11-23(18)36-24(20)14-3-6-16(27)7-4-14/h3-11,31H,12-13H2,1-2H3,(H,32,33)
InChIKeyISGAAZSVRNVKFD-UHFFFAOYSA-N
MW503.45 g/mol
LogP6.27
Rot. Bonds8

About 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid

5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid (PubChem CID 123230045) has the molecular formula C26H21F4NO5 and a molecular weight of 503.45 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid
PubChem CID123230045
Molecular FormulaC26H21F4NO5
Molecular Weight503.45 g/mol
Exact Mass503.14
IUPAC Name5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid
SMILESCNCc1c(-c2ccc(F)cc2)oc2cc(OCC(F)(F)F)c(-c3ccc(OC)c(C(=O)O)c3)cc12
InChIInChI=1S/C26H21F4NO5/c1-31-12-20-18-10-17(15-5-8-21(34-2)19(9-15)25(32)33)22(35-13-26(28,29)30)11-23(18)36-24(20)14-3-6-16(27)7-4-14/h3-11,31H,12-13H2,1-2H3,(H,32,33)
InChIKeyISGAAZSVRNVKFD-UHFFFAOYSA-N
XLogP6.27
TPSA80.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.45
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[6-ethoxy-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-2-iodobenzoic acid
CID 145374262
5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethoxy)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid
CID 90441746
5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 122522134
6-ethoxy-2-(4-fluorophenyl)-5-[4-methoxy-3-[2-(3H-1,2,4-oxathiazol-3-yl)propan-2-ylcarbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 141498476
N-[3-[2-(4-fluorophenyl)-3-(methylaminomethyl)-1-benzofuran-5-yl]-4-methylphenyl]-1-phenylcyclopropane-1-carboxamide
CID 123490812
2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-nitro-1-benzofuran-3-carboxamide
CID 118384367
5-[3-[4-fluoro-3,3-bis(fluoromethyl)butanoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
CID 147411671
2-methoxy-5-[2-(trifluoromethoxy)phenyl]benzoic acid
CID 134628353
6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118396870
4-methoxy-3-(2,2,2-trifluoroethoxy)benzoic acid
CID 22707049
2-(4-fluorophenyl)-5-[3-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)-4-methoxyphenyl]-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
CID 118896056
2-[[2-(4-fluorophenyl)-3-(methoxymethyl)-1-benzofuran-5-yl]oxy]acetic acid
CID 70908973

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid?
The IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid (CID 123230045) is 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid is CNCc1c(-c2ccc(F)cc2)oc2cc(OCC(F)(F)F)c(-c3ccc(OC)c(C(=O)O)c3)cc12.
What is the InChIKey of 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid?
The InChIKey is ISGAAZSVRNVKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F4NO5/c1-31-12-20-18-10-17(15-5-8-21(34-2)19(9-15)25(32)33)22(35-13-26(28,29)30)11-23(18)36-24(20)14-3-6-16(27)7-4-14/h3-11,31H,12-13H2,1-2H3,(H,32,33).
What are the key properties of 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid?
5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid has a molecular weight of 503.45 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)-3-(methylaminomethyl)-6-(2,2,2-trifluoroethoxy)-1-benzofuran-5-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 123230045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).