4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C29H30F3NO5S — CID 23546299

IUPAC4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCc1ccc(SC(F)(F)F)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H30F3NO5S/c30-29(31,32)39-25-14-10-22(11-15-25)20-38-26-6-2-1-5-23(26)16-18-33(17-4-3-7-27(34)35)19-21-8-12-24(13-9-21)28(36)37/h1-2,5-6,8-15H,3-4,7,16-20H2,(H,34,35)(H,36,37)
InChIKeyAELXZDUBNLEUQA-UHFFFAOYSA-N
MW561.62 g/mol
LogP6.88
Rot. Bonds15

About 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546299) has the molecular formula C29H30F3NO5S and a molecular weight of 561.62 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID23546299
Molecular FormulaC29H30F3NO5S
Molecular Weight561.62 g/mol
Exact Mass561.18
IUPAC Name4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(CCc1ccccc1OCc1ccc(SC(F)(F)F)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C29H30F3NO5S/c30-29(31,32)39-25-14-10-22(11-15-25)20-38-26-6-2-1-5-23(26)16-18-33(17-4-3-7-27(34)35)19-21-8-12-24(13-9-21)28(36)37/h1-2,5-6,8-15H,3-4,7,16-20H2,(H,34,35)(H,36,37)
InChIKeyAELXZDUBNLEUQA-UHFFFAOYSA-N
XLogP6.88
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.62
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546243
methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
CID 23546365

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546299) is 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is O=C(O)CCCCN(CCc1ccccc1OCc1ccc(SC(F)(F)F)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is AELXZDUBNLEUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3NO5S/c30-29(31,32)39-25-14-10-22(11-15-25)20-38-26-6-2-1-5-23(26)16-18-33(17-4-3-7-27(34)35)19-21-8-12-24(13-9-21)28(36)37/h1-2,5-6,8-15H,3-4,7,16-20H2,(H,34,35)(H,36,37).
What are the key properties of 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 561.62 g/mol, XLogP of 6.88, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).