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

C25H31NO4 — CID 14476002

IUPAC4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCCc1ccc(/C(C)=C/C(=O)Nc2ccccc2OCCCC(=O)O)cc1
InChIInChI=1S/C25H31NO4/c1-3-4-5-9-20-13-15-21(16-14-20)19(2)18-24(27)26-22-10-6-7-11-23(22)30-17-8-12-25(28)29/h6-7,10-11,13-16,18H,3-5,8-9,12,17H2,1-2H3,(H,26,27)(H,28,29)/b19-18+
InChIKeyMXPPNRHQJJTJPN-VHEBQXMUSA-N
MW409.53 g/mol
LogP5.70
Rot. Bonds12

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

4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid (PubChem CID 14476002) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
PubChem CID14476002
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid
SMILESCCCCCc1ccc(/C(C)=C/C(=O)Nc2ccccc2OCCCC(=O)O)cc1
InChIInChI=1S/C25H31NO4/c1-3-4-5-9-20-13-15-21(16-14-20)19(2)18-24(27)26-22-10-6-7-11-23(22)30-17-8-12-25(28)29/h6-7,10-11,13-16,18H,3-5,8-9,12,17H2,1-2H3,(H,26,27)(H,28,29)/b19-18+
InChIKeyMXPPNRHQJJTJPN-VHEBQXMUSA-N
XLogP5.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.70
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-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476004
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
14-(2-butoxyanilino)-14-oxotetradecanoic acid
CID 57100527
4-[2-(11-phenylundecanethioylamino)phenoxy]butanoic acid
CID 54559310
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
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
N-(2-butoxyphenyl)tetradecanamide
CID 54789601
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
4-[5-fluoro-2-[[(E)-3-(1-heptan-4-ylindol-5-yl)but-2-enoyl]amino]phenoxy]butanoic acid
CID 67753823

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid (CID 14476002) is 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid is CCCCCc1ccc(/C(C)=C/C(=O)Nc2ccccc2OCCCC(=O)O)cc1.
What is the InChIKey of 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid?
The InChIKey is MXPPNRHQJJTJPN-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-4-5-9-20-13-15-21(16-14-20)19(2)18-24(27)26-22-10-6-7-11-23(22)30-17-8-12-25(28)29/h6-7,10-11,13-16,18H,3-5,8-9,12,17H2,1-2H3,(H,26,27)(H,28,29)/b19-18+.
What are the key properties of 4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid?
4-[2-[[(E)-3-(4-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid has a molecular weight of 409.53 g/mol, XLogP of 5.70, 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-pentylphenyl)but-2-enoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 14476002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).