hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate

C24H29NO4 — CID 19237223

IUPAChexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate
SMILESC=CCc1ccccc1OCC(=O)Nc1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C24H29NO4/c1-3-5-6-9-17-28-24(27)20-13-15-21(16-14-20)25-23(26)18-29-22-12-8-7-11-19(22)10-4-2/h4,7-8,11-16H,2-3,5-6,9-10,17-18H2,1H3,(H,25,26)
InChIKeySWNQAQJHEJRTLJ-UHFFFAOYSA-N
MW395.50 g/mol
LogP5.17
Rot. Bonds12

About hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate

hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate (PubChem CID 19237223) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate.

Molecular Properties

Compound Namehexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate
PubChem CID19237223
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namehexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate
SMILESC=CCc1ccccc1OCC(=O)Nc1ccc(C(=O)OCCCCCC)cc1
InChIInChI=1S/C24H29NO4/c1-3-5-6-9-17-28-24(27)20-13-15-21(16-14-20)25-23(26)18-29-22-12-8-7-11-19(22)10-4-2/h4,7-8,11-16H,2-3,5-6,9-10,17-18H2,1H3,(H,25,26)
InChIKeySWNQAQJHEJRTLJ-UHFFFAOYSA-N
XLogP5.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175455
N-(4-methoxyphenyl)-2-(2-prop-2-enylphenoxy)acetamide
CID 1407019
pentyl 4-[4-(2-methylphenoxy)butanoylamino]benzoate
CID 19173316
[2-(4-butoxycarbonylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 38908720
hexyl 4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]benzoate
CID 19170367
methyl 4-[[2-(2-ethylphenoxy)acetyl]amino]benzoate
CID 19175752
pentyl 4-[[2-(2,4-dichlorophenoxy)acetyl]amino]benzoate
CID 19169101
butyl 4-(decanoylamino)benzoate
CID 3404776
octyl 4-[[3-(2-methoxyphenyl)-3-oxopropanoyl]amino]benzoate
CID 4550624
hexyl 4-[[2-(3-chlorophenoxy)acetyl]amino]benzoate
CID 19165925
pentyl 4-[[2-(3,5-dimethylphenoxy)acetyl]amino]benzoate
CID 19169104
ethyl 4-[[2-(4-nitro-2-prop-2-enylphenoxy)acetyl]amino]benzoate
CID 7631754

Frequently Asked Questions

What is the IUPAC name of hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate?
The IUPAC name of hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate (CID 19237223) is hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate.
What is the SMILES notation for hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate?
The canonical SMILES for hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate is C=CCc1ccccc1OCC(=O)Nc1ccc(C(=O)OCCCCCC)cc1.
What is the InChIKey of hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate?
The InChIKey is SWNQAQJHEJRTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-3-5-6-9-17-28-24(27)20-13-15-21(16-14-20)25-23(26)18-29-22-12-8-7-11-19(22)10-4-2/h4,7-8,11-16H,2-3,5-6,9-10,17-18H2,1H3,(H,25,26).
What are the key properties of hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate?
hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate has a molecular weight of 395.50 g/mol, XLogP of 5.17, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-[[2-(2-prop-2-enylphenoxy)acetyl]amino]benzoate is sourced from PubChem (CID 19237223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).