3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

C32H28ClF3N2O5 — CID 145417723

IUPAC3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NOC(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C32H28ClF3N2O5/c1-20-18-25(33)10-15-28(20)22-6-11-26(12-7-22)38-43-29(23-8-13-27(14-9-23)42-32(34,35)36)19-21-2-4-24(5-3-21)31(41)37-17-16-30(39)40/h2-15,18,29,38H,16-17,19H2,1H3,(H,37,41)(H,39,40)
InChIKeyNXJKCRWXFNVLLY-UHFFFAOYSA-N
MW613.03 g/mol
LogP7.75
Rot. Bonds12

About 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid

3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (PubChem CID 145417723) has the molecular formula C32H28ClF3N2O5 and a molecular weight of 613.03 g/mol. Its IUPAC name is 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
PubChem CID145417723
Molecular FormulaC32H28ClF3N2O5
Molecular Weight613.03 g/mol
Exact Mass612.16
IUPAC Name3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid
SMILESCc1cc(Cl)ccc1-c1ccc(NOC(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C32H28ClF3N2O5/c1-20-18-25(33)10-15-28(20)22-6-11-26(12-7-22)38-43-29(23-8-13-27(14-9-23)42-32(34,35)36)19-21-2-4-24(5-3-21)31(41)37-17-16-30(39)40/h2-15,18,29,38H,16-17,19H2,1H3,(H,37,41)(H,39,40)
InChIKeyNXJKCRWXFNVLLY-UHFFFAOYSA-N
XLogP7.75
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.03
LogP ≤ 57.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[[4-methyl-5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 143297958
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[[2-(4-methylphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]methyl]benzoyl]amino]propanoic acid
CID 71053670
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[2-[2-methyl-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11852851
ethane;(4E)-4-ethenyl-5,7-dimethyl-3-methylideneocta-1,4,6-triene;ethyl 3-[[4-[3-[4-(4-chloro-2-methylphenyl)anilino]-3-oxo-2-[4-(trifluoromethoxy)phenyl]propyl]benzoyl]amino]propanoate;methanamine;propane;prop-1-ene
CID 145417731
3-[[4-[2-phenyl-2-[3-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851645
3-[[4-[2-[2-(4-butoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]phenyl]ethyl]benzoyl]amino]propanoic acid
CID 11851952
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[1-[5-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethylamino)phenyl]phenyl]ethoxy]benzoyl]amino]propanoic acid
CID 162581771

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid (CID 145417723) is 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is Cc1cc(Cl)ccc1-c1ccc(NOC(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
The InChIKey is NXJKCRWXFNVLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF3N2O5/c1-20-18-25(33)10-15-28(20)22-6-11-26(12-7-22)38-43-29(23-8-13-27(14-9-23)42-32(34,35)36)19-21-2-4-24(5-3-21)31(41)37-17-16-30(39)40/h2-15,18,29,38H,16-17,19H2,1H3,(H,37,41)(H,39,40).
What are the key properties of 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid?
3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid has a molecular weight of 613.03 g/mol, XLogP of 7.75, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[4-(4-chloro-2-methylphenyl)anilino]oxy-2-[4-(trifluoromethoxy)phenyl]ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 145417723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).