4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid

C36H34F3NO8 — CID 175385835

IUPAC4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(C(OC[C@@H](COC(=O)CCC(=O)O)NC(=O)C(F)(F)F)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H34F3NO8/c1-45-30-15-11-25(12-16-30)23-3-7-27(8-4-23)34(28-9-5-24(6-10-28)26-13-17-31(46-2)18-14-26)48-22-29(40-35(44)36(37,38)39)21-47-33(43)20-19-32(41)42/h3-18,29,34H,19-22H2,1-2H3,(H,40,44)(H,41,42)/t29-/m1/s1
InChIKeyZWFTTZTUFGNTCP-GDLZYMKVSA-N
MW665.66 g/mol
LogP6.60
Rot. Bonds15

About 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid

4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid (PubChem CID 175385835) has the molecular formula C36H34F3NO8 and a molecular weight of 665.66 g/mol. Its IUPAC name is 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid
PubChem CID175385835
Molecular FormulaC36H34F3NO8
Molecular Weight665.66 g/mol
Exact Mass665.22
IUPAC Name4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid
SMILESCOc1ccc(-c2ccc(C(OC[C@@H](COC(=O)CCC(=O)O)NC(=O)C(F)(F)F)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H34F3NO8/c1-45-30-15-11-25(12-16-30)23-3-7-27(8-4-23)34(28-9-5-24(6-10-28)26-13-17-31(46-2)18-14-26)48-22-29(40-35(44)36(37,38)39)21-47-33(43)20-19-32(41)42/h3-18,29,34H,19-22H2,1-2H3,(H,40,44)(H,41,42)/t29-/m1/s1
InChIKeyZWFTTZTUFGNTCP-GDLZYMKVSA-N
XLogP6.60
TPSA120.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.66
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 25138757
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)propyl]acetamide
CID 62733543
2,2,2-trifluoro-N-[1-(4-methoxyphenyl)butan-2-yl]acetamide
CID 15034414
3-amino-3-[4-(4-methoxyphenyl)phenyl]propanoic acid
CID 82366864
[4-[(3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoyl]oxyphenyl] (3R)-4,4,4-trifluoro-3-[4-(4-methoxyphenyl)phenyl]butanoate
CID 101439532
benzyl N-[1-[bis(4-methoxyphenyl)methoxy]pentan-2-yl]carbamate
CID 44596383
methyl 5-(2,4-dimethoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 44890622
4-hydroxy-4-(4-methoxyphenyl)butanoic acid
CID 4193826
4-[1-[iodo(methyl)amino]-3-[4-(4-methoxyphenyl)phenoxy]propan-2-yl]oxy-4-oxobutanoic acid
CID 163739369
methyl (E,5S,6R)-6-(4-methoxyphenyl)-5-methyl-6-[(2,2,2-trifluoroacetyl)amino]hex-3-enoate
CID 101439601
1,1,1-trifluoro-3-(4-methoxyphenyl)-3-phenylpropan-2-one
CID 15893139
4-amino-4-(4-methoxyphenyl)butanoic acid;hydrochloride
CID 71757574

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid (CID 175385835) is 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid is COc1ccc(-c2ccc(C(OC[C@@H](COC(=O)CCC(=O)O)NC(=O)C(F)(F)F)c3ccc(-c4ccc(OC)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid?
The InChIKey is ZWFTTZTUFGNTCP-GDLZYMKVSA-N. The full InChI is InChI=1S/C36H34F3NO8/c1-45-30-15-11-25(12-16-30)23-3-7-27(8-4-23)34(28-9-5-24(6-10-28)26-13-17-31(46-2)18-14-26)48-22-29(40-35(44)36(37,38)39)21-47-33(43)20-19-32(41)42/h3-18,29,34H,19-22H2,1-2H3,(H,40,44)(H,41,42)/t29-/m1/s1.
What are the key properties of 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid?
4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid has a molecular weight of 665.66 g/mol, XLogP of 6.60, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[bis[4-(4-methoxyphenyl)phenyl]methoxy]-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 175385835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).