3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid

C31H24Cl2F3NO5 — CID 11852849

IUPAC3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCc2cc(-c3ccc(Cl)c(Cl)c3)ccc2Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H24Cl2F3NO5/c32-26-13-7-22(18-27(26)33)21-8-14-28(41-24-9-11-25(12-10-24)42-31(34,35)36)23(17-21)6-3-19-1-4-20(5-2-19)30(40)37-16-15-29(38)39/h1-2,4-5,7-14,17-18H,3,6,15-16H2,(H,37,40)(H,38,39)
InChIKeyCSGLLMXJDVZHKZ-UHFFFAOYSA-N
MW618.44 g/mol
LogP8.34
Rot. Bonds11

About 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 11852849) has the molecular formula C31H24Cl2F3NO5 and a molecular weight of 618.44 g/mol. Its IUPAC name is 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID11852849
Molecular FormulaC31H24Cl2F3NO5
Molecular Weight618.44 g/mol
Exact Mass617.10
IUPAC Name3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(CCc2cc(-c3ccc(Cl)c(Cl)c3)ccc2Oc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H24Cl2F3NO5/c32-26-13-7-22(18-27(26)33)21-8-14-28(41-24-9-11-25(12-10-24)42-31(34,35)36)23(17-21)6-3-19-1-4-20(5-2-19)30(40)37-16-15-29(38)39/h1-2,4-5,7-14,17-18H,3,6,15-16H2,(H,37,40)(H,38,39)
InChIKeyCSGLLMXJDVZHKZ-UHFFFAOYSA-N
XLogP8.34
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.44
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
4-[2-[2-(3-chlorophenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]-N-(2H-tetrazol-5-yl)benzamide;3-[[4-[2-[2-(3-cyanophenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[2-[2-cyclopentyloxy-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[2-[5-(3,4-dichlorophenyl)-2-(4-methylphenoxy)phenyl]ethyl]benzoyl]amino]propanoic acid;3-[[4-[2-[2-pyrazol-1-yl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 160505885
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
2-[3-chloro-4-[4-[[4-(trifluoromethoxy)benzoyl]amino]phenoxy]phenyl]acetic acid
CID 70985116
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[3-[4-(trifluoromethoxy)phenyl]propanoylamino]propanoic acid
CID 119177395
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
2-[2-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134626173

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid (CID 11852849) is 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(CCc2cc(-c3ccc(Cl)c(Cl)c3)ccc2Oc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is CSGLLMXJDVZHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24Cl2F3NO5/c32-26-13-7-22(18-27(26)33)21-8-14-28(41-24-9-11-25(12-10-24)42-31(34,35)36)23(17-21)6-3-19-1-4-20(5-2-19)30(40)37-16-15-29(38)39/h1-2,4-5,7-14,17-18H,3,6,15-16H2,(H,37,40)(H,38,39).
What are the key properties of 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 618.44 g/mol, XLogP of 8.34, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[5-(3,4-dichlorophenyl)-2-[4-(trifluoromethoxy)phenoxy]phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11852849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).