4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid

C21H31NO4 — CID 57265083

IUPAC4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
SMILESCCCCCCCC=Cc1ccc(C(=O)CONCCCC(=O)O)cc1
InChIInChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-10-18-12-14-19(15-13-18)20(23)17-26-22-16-9-11-21(24)25/h8,10,12-15,22H,2-7,9,11,16-17H2,1H3,(H,24,25)
InChIKeyLJNBBPPFOJSTMI-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.63
Rot. Bonds15

About 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid

4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid (PubChem CID 57265083) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
PubChem CID57265083
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
SMILESCCCCCCCC=Cc1ccc(C(=O)CONCCCC(=O)O)cc1
InChIInChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-10-18-12-14-19(15-13-18)20(23)17-26-22-16-9-11-21(24)25/h8,10,12-15,22H,2-7,9,11,16-17H2,1H3,(H,24,25)
InChIKeyLJNBBPPFOJSTMI-UHFFFAOYSA-N
XLogP4.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-dec-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid
CID 173360363
4-[[4-[(E)-dec-1-enyl]benzoyl]amino]butanoic acid
CID 70541790
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
3-[4-[(E)-non-1-enyl]phenyl]propanoic acid
CID 67913718
4-[(4-dec-1-enylbenzoyl)-(methylsulfanylmethoxy)amino]butanoic acid
CID 54069213
4-dec-1-enyl-N-phenylmethoxybenzamide
CID 54438023
6-[4-(3-hydroxyoct-1-enyl)phenyl]hex-5-enoic acid
CID 74011646
(Z)-27-(4-hydroxyphenyl)heptacos-26-enoic acid
CID 177424938
4-octadec-9-enoylbenzaldehyde
CID 173082747
[(E)-octadec-1-enyl]benzene
CID 22722345
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
phenacyl octadec-6-enoate
CID 71430261

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid?
The IUPAC name of 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid (CID 57265083) is 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid?
The canonical SMILES for 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid is CCCCCCCC=Cc1ccc(C(=O)CONCCCC(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid?
The InChIKey is LJNBBPPFOJSTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-2-3-4-5-6-7-8-10-18-12-14-19(15-13-18)20(23)17-26-22-16-9-11-21(24)25/h8,10,12-15,22H,2-7,9,11,16-17H2,1H3,(H,24,25).
What are the key properties of 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid?
4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid has a molecular weight of 361.48 g/mol, XLogP of 4.63, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-non-1-enylphenyl)-2-oxoethoxy]amino]butanoic acid is sourced from PubChem (CID 57265083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).