4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid

C24H29NO4S — CID 54254788

IUPAC4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid
SMILESCCCCSc1ccc(C(C)=CC(=O)Nc2ccccc2OCCCC(=O)O)cc1
InChIInChI=1S/C24H29NO4S/c1-3-4-16-30-20-13-11-19(12-14-20)18(2)17-23(26)25-21-8-5-6-9-22(21)29-15-7-10-24(27)28/h5-6,8-9,11-14,17H,3-4,7,10,15-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQZGGPQMYMGBNOX-UHFFFAOYSA-N
MW427.57 g/mol
LogP5.86
Rot. Bonds12

About 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid

4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid (PubChem CID 54254788) has the molecular formula C24H29NO4S and a molecular weight of 427.57 g/mol. Its IUPAC name is 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid
PubChem CID54254788
Molecular FormulaC24H29NO4S
Molecular Weight427.57 g/mol
Exact Mass427.18
IUPAC Name4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid
SMILESCCCCSc1ccc(C(C)=CC(=O)Nc2ccccc2OCCCC(=O)O)cc1
InChIInChI=1S/C24H29NO4S/c1-3-4-16-30-20-13-11-19(12-14-20)18(2)17-23(26)25-21-8-5-6-9-22(21)29-15-7-10-24(27)28/h5-6,8-9,11-14,17H,3-4,7,10,15-16H2,1-2H3,(H,25,26)(H,27,28)
InChIKeyQZGGPQMYMGBNOX-UHFFFAOYSA-N
XLogP5.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.57
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476002
4-[2-[3-[4-(2-ethylbutyl)phenyl]but-2-enoylamino]phenoxy]butanoic acid
CID 72732178
4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476004
4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid
CID 54354817
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[2-[[(E)-3-[1-[(2-fluorophenyl)-phenylmethyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 67754258
4-[2-[[(E)-3-[1-[cyclohexyl(phenyl)methyl]indol-5-yl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 67759214
4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 67753823
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
ethyl 4-[2-[[(E)-3-[1-(1-phenylpentyl)indol-5-yl]but-2-enoyl]amino]phenoxy]butanoate
CID 10325329
1-N,4-N-bis(2-butoxyphenyl)benzene-1,4-dicarboxamide
CID 17087319
N,N'-bis(2-butoxyphenyl)hexanediamide
CID 17087317

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid (CID 54254788) is 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid is CCCCSc1ccc(C(C)=CC(=O)Nc2ccccc2OCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid?
The InChIKey is QZGGPQMYMGBNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4S/c1-3-4-16-30-20-13-11-19(12-14-20)18(2)17-23(26)25-21-8-5-6-9-22(21)29-15-7-10-24(27)28/h5-6,8-9,11-14,17H,3-4,7,10,15-16H2,1-2H3,(H,25,26)(H,27,28).
What are the key properties of 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid?
4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid has a molecular weight of 427.57 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid is sourced from PubChem (CID 54254788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).