3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid

C36H33F6NO6 — CID 87355290

IUPAC3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cc(C(Cc2cc(C(F)(F)F)ccc2-c2cc(CC(=O)O)ccc2OC)C(=O)O)ccc1OC
InChIInChI=1S/C36H33F6NO6/c1-4-43-19-23-16-25(36(40,41)42)8-10-27(23)30-17-21(6-12-32(30)49-3)28(34(46)47)18-22-15-24(35(37,38)39)7-9-26(22)29-13-20(14-33(44)45)5-11-31(29)48-2/h5-13,15-17,28,43H,4,14,18-19H2,1-3H3,(H,44,45)(H,46,47)
InChIKeyKCFSVHRWFIWANT-UHFFFAOYSA-N
MW689.65 g/mol
LogP8.22
Rot. Bonds13

About 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid

3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid (PubChem CID 87355290) has the molecular formula C36H33F6NO6 and a molecular weight of 689.65 g/mol. Its IUPAC name is 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
PubChem CID87355290
Molecular FormulaC36H33F6NO6
Molecular Weight689.65 g/mol
Exact Mass689.22
IUPAC Name3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
SMILESCCNCc1cc(C(F)(F)F)ccc1-c1cc(C(Cc2cc(C(F)(F)F)ccc2-c2cc(CC(=O)O)ccc2OC)C(=O)O)ccc1OC
InChIInChI=1S/C36H33F6NO6/c1-4-43-19-23-16-25(36(40,41)42)8-10-27(23)30-17-21(6-12-32(30)49-3)28(34(46)47)18-22-15-24(35(37,38)39)7-9-26(22)29-13-20(14-33(44)45)5-11-31(29)48-2/h5-13,15-17,28,43H,4,14,18-19H2,1-3H3,(H,44,45)(H,46,47)
InChIKeyKCFSVHRWFIWANT-UHFFFAOYSA-N
XLogP8.22
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.65
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 142785796
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[3-[2-(tert-butylsulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280405
2-[3-[2-[[acetyl(carboxymethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66607781
[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
CID 150996370
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
2-[3-[2-[[acetyl(benzyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 56924865
2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
CID 142785861
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
2-[3-[2-[1-[(4-hydroxyphenyl)methylcarbamoylamino]propyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 66603935
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-fluorophenyl]-4-methoxyphenyl]acetic acid
CID 66604258

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
The IUPAC name of 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid (CID 87355290) is 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
The canonical SMILES for 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid is CCNCc1cc(C(F)(F)F)ccc1-c1cc(C(Cc2cc(C(F)(F)F)ccc2-c2cc(CC(=O)O)ccc2OC)C(=O)O)ccc1OC.
What is the InChIKey of 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
The InChIKey is KCFSVHRWFIWANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F6NO6/c1-4-43-19-23-16-25(36(40,41)42)8-10-27(23)30-17-21(6-12-32(30)49-3)28(34(46)47)18-22-15-24(35(37,38)39)7-9-26(22)29-13-20(14-33(44)45)5-11-31(29)48-2/h5-13,15-17,28,43H,4,14,18-19H2,1-3H3,(H,44,45)(H,46,47).
What are the key properties of 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid?
3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid has a molecular weight of 689.65 g/mol, XLogP of 8.22, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid is sourced from PubChem (CID 87355290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).