3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid

C26H25Cl2NO4 — CID 58995089

IUPAC3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C26H25Cl2NO4/c1-2-3-24(18-4-6-19(7-5-18)26(32)29-13-12-25(30)31)33-23-10-8-17(9-11-23)20-14-21(27)16-22(28)15-20/h4-11,14-16,24H,2-3,12-13H2,1H3,(H,29,32)(H,30,31)
InChIKeyPAOZBRUYJCCRNA-UHFFFAOYSA-N
MW486.40 g/mol
LogP6.79
Rot. Bonds10

About 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid (PubChem CID 58995089) has the molecular formula C26H25Cl2NO4 and a molecular weight of 486.40 g/mol. Its IUPAC name is 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
PubChem CID58995089
Molecular FormulaC26H25Cl2NO4
Molecular Weight486.40 g/mol
Exact Mass485.12
IUPAC Name3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C26H25Cl2NO4/c1-2-3-24(18-4-6-19(7-5-18)26(32)29-13-12-25(30)31)33-23-10-8-17(9-11-23)20-14-21(27)16-22(28)15-20/h4-11,14-16,24H,2-3,12-13H2,1H3,(H,29,32)(H,30,31)
InChIKeyPAOZBRUYJCCRNA-UHFFFAOYSA-N
XLogP6.79
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
3-[[4-(1-phenoxyhexyl)benzoyl]amino]propanoic acid
CID 11501554
3-[[4-[1-(4-hydroxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518137
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
3-[[4-[1-[3,5-dimethyl-4-(4-propan-2-ylphenyl)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 11606197
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
3-[[4-[1-[4-(4-methylpentoxy)phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 59518085
3-[[4-[1-[4-[2,4-bis(trifluoromethyl)phenyl]phenyl]propoxy]benzoyl]amino]propanoic acid
CID 59729422
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
3-[[4-[1-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]heptyl]benzoyl]amino]propanoic acid
CID 11677925

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid (CID 58995089) is 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid is CCCC(Oc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
The InChIKey is PAOZBRUYJCCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2NO4/c1-2-3-24(18-4-6-19(7-5-18)26(32)29-13-12-25(30)31)33-23-10-8-17(9-11-23)20-14-21(27)16-22(28)15-20/h4-11,14-16,24H,2-3,12-13H2,1H3,(H,29,32)(H,30,31).
What are the key properties of 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid has a molecular weight of 486.40 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[4-(3,5-dichlorophenyl)phenoxy]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 58995089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).