3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid

C21H25N3O3 — CID 175924058

IUPAC3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid
SMILESCCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-2-17-15-19(27-14-4-3-13-23-24-22)10-11-20(17)18-8-5-16(6-9-18)7-12-21(25)26/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,25,26)
InChIKeyCASPKOPPKMZAOG-UHFFFAOYSA-N
MW367.45 g/mol
LogP5.40
Rot. Bonds11

About 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid

3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid (PubChem CID 175924058) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid
PubChem CID175924058
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid
SMILESCCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-2-17-15-19(27-14-4-3-13-23-24-22)10-11-20(17)18-8-5-16(6-9-18)7-12-21(25)26/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,25,26)
InChIKeyCASPKOPPKMZAOG-UHFFFAOYSA-N
XLogP5.40
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

4-(4-azidobutoxy)-2-ethyl-1-(4-ethylphenyl)benzene
CID 170211340
3-[4-[2-ethyl-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]phenyl]phenyl]propanoic acid
CID 175713513
(3S)-4-[[(2S)-1-[[(2S)-1-amino-5-(3,5-dimethylphenyl)-1-oxopentan-2-yl]amino]-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 169300142
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 176765651
1-(3-azidopropoxy)-4-propylbenzene
CID 62550685
2-[4-[2-ethyl-4-(4-hexylphenyl)phenyl]phenoxy]ethanol
CID 163793056
(2S)-2-amino-3-[4-(2-ethyl-4-pentoxyphenyl)phenyl]-N-phenylpropanamide;sulfane
CID 165055953
N-[2-[3-ethyl-4-(4-pentylphenyl)phenoxy]ethyl]-N,2-dimethylprop-2-enamide
CID 162236405
3-[3-[2-(4-ethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987714
4-pentoxy-2-(4-pentylphenyl)benzoic acid
CID 67863047
3-[4-[[4-(4-chloro-2-ethoxyphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 143106406
3,5-bis(6-azidohexoxy)benzoic acid
CID 177429182

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid (CID 175924058) is 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid is CCc1cc(OCCCCN=[N+]=[N-])ccc1-c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid?
The InChIKey is CASPKOPPKMZAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-17-15-19(27-14-4-3-13-23-24-22)10-11-20(17)18-8-5-16(6-9-18)7-12-21(25)26/h5-6,8-11,15H,2-4,7,12-14H2,1H3,(H,25,26).
What are the key properties of 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid?
3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid has a molecular weight of 367.45 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-azidobutoxy)-2-ethylphenyl]phenyl]propanoic acid is sourced from PubChem (CID 175924058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).