4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid

C26H33NO4 — CID 14476004

IUPAC4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCC(CC)Cc1ccc(/C(C)=C/C(=O)Nc2ccccc2OCCCC(=O)O)cc1
InChIInChI=1S/C26H33NO4/c1-4-20(5-2)18-21-12-14-22(15-13-21)19(3)17-25(28)27-23-9-6-7-10-24(23)31-16-8-11-26(29)30/h6-7,9-10,12-15,17,20H,4-5,8,11,16,18H2,1-3H3,(H,27,28)(H,29,30)/b19-17+
InChIKeyAPBAUTUFZHPRMW-HTXNQAPBSA-N
MW423.55 g/mol
LogP5.95
Rot. Bonds12

About 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid

4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 14476004) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID14476004
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCC(CC)Cc1ccc(/C(C)=C/C(=O)Nc2ccccc2OCCCC(=O)O)cc1
InChIInChI=1S/C26H33NO4/c1-4-20(5-2)18-21-12-14-22(15-13-21)19(3)17-25(28)27-23-9-6-7-10-24(23)31-16-8-11-26(29)30/h6-7,9-10,12-15,17,20H,4-5,8,11,16,18H2,1-3H3,(H,27,28)(H,29,30)/b19-17+
InChIKeyAPBAUTUFZHPRMW-HTXNQAPBSA-N
XLogP5.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-[4-(2-ethylbutyl)phenyl]but-2-enoylamino]phenoxy]butanoic acid
CID 72732178
4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476002
4-[2-[3-(4-butylsulfanylphenyl)but-2-enoylamino]phenoxy]butanoic acid
CID 54254788
4-[2-[3-[1-(2,4-dimethylpentan-3-yl)indol-5-yl]but-2-enoylamino]phenoxy]butanoic acid
CID 54354817
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-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 67753823
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 23045919
12-[2-(4-carboxybutoxy)anilino]-12-oxododecanoic acid
CID 18796099

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid (CID 14476004) is 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid is CCC(CC)Cc1ccc(/C(C)=C/C(=O)Nc2ccccc2OCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is APBAUTUFZHPRMW-HTXNQAPBSA-N. The full InChI is InChI=1S/C26H33NO4/c1-4-20(5-2)18-21-12-14-22(15-13-21)19(3)17-25(28)27-23-9-6-7-10-24(23)31-16-8-11-26(29)30/h6-7,9-10,12-15,17,20H,4-5,8,11,16,18H2,1-3H3,(H,27,28)(H,29,30)/b19-17+.
What are the key properties of 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 423.55 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 14476004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).