2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid

C22H27NO4 — CID 91599524

IUPAC2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
SMILESCC=C(NOCCc1ccc(C)cc1)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-4-20(23-26-15-14-17-8-6-16(3)7-9-17)18-10-12-19(13-11-18)27-21(5-2)22(24)25/h4,6-13,21,23H,5,14-15H2,1-3H3,(H,24,25)
InChIKeyGBORYPXYUFQGMZ-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.36
Rot. Bonds10

About 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid

2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid (PubChem CID 91599524) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
PubChem CID91599524
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid
SMILESCC=C(NOCCc1ccc(C)cc1)c1ccc(OC(CC)C(=O)O)cc1
InChIInChI=1S/C22H27NO4/c1-4-20(23-26-15-14-17-8-6-16(3)7-9-17)18-10-12-19(13-11-18)27-21(5-2)22(24)25/h4,6-13,21,23H,5,14-15H2,1-3H3,(H,24,25)
InChIKeyGBORYPXYUFQGMZ-UHFFFAOYSA-N
XLogP4.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.36
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

(2S)-2-[4-(2-aminopropanoyl)phenoxy]butanoic acid;hydrochloride
CID 67650862
2-(4-methylphenoxy)butanamide
CID 4980758
ethyl 2-(4-methylphenoxy)butanoate
CID 64662052
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
N-[3-(4-ethoxyphenyl)propyl]-2-(4-methylphenoxy)butanamide
CID 132653717
2-(4-methylphenoxy)-N-[4-(2-phenylethoxy)phenyl]butanamide
CID 17066984
2-[4-(4-hydroxyphenyl)phenoxy]butanoic acid
CID 69203842
(2R)-N-methyl-2-(4-methylphenoxy)butanamide
CID 40742854
(2S)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)butanoyl]amino]ethyl]butanamide
CID 40796762
(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
(2S)-2-(4-bromophenoxy)butanoic acid
CID 7832525
2-[4-[(2-methylpropylamino)methyl]phenoxy]butanoic acid
CID 64667116

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
The IUPAC name of 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid (CID 91599524) is 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid.
What is the SMILES notation for 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
The canonical SMILES for 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid is CC=C(NOCCc1ccc(C)cc1)c1ccc(OC(CC)C(=O)O)cc1.
What is the InChIKey of 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
The InChIKey is GBORYPXYUFQGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-20(23-26-15-14-17-8-6-16(3)7-9-17)18-10-12-19(13-11-18)27-21(5-2)22(24)25/h4,6-13,21,23H,5,14-15H2,1-3H3,(H,24,25).
What are the key properties of 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid?
2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid has a molecular weight of 369.46 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(4-methylphenyl)ethoxyamino]prop-1-enyl]phenoxy]butanoic acid is sourced from PubChem (CID 91599524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).