2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate

C22H23NO5 — CID 69032826

IUPAC2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate
SMILESCC=CC(=O)OCCNC(=O)CCOc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-8-21(25)28-16-14-23-20(24)13-15-27-19-12-7-6-11-18(19)22(26)17-9-4-3-5-10-17/h2-12H,13-16H2,1H3,(H,23,24)
InChIKeyNGNKJDMEHJQTLY-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.92
Rot. Bonds10

About 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate

2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate (PubChem CID 69032826) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate.

Molecular Properties

Compound Name2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate
PubChem CID69032826
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate
SMILESCC=CC(=O)OCCNC(=O)CCOc1ccccc1C(=O)c1ccccc1
InChIInChI=1S/C22H23NO5/c1-2-8-21(25)28-16-14-23-20(24)13-15-27-19-12-7-6-11-18(19)22(26)17-9-4-3-5-10-17/h2-12H,13-16H2,1H3,(H,23,24)
InChIKeyNGNKJDMEHJQTLY-UHFFFAOYSA-N
XLogP2.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
phenyl-(2-propoxyphenyl)methanone
CID 15556308
3-(2-carbamothioylphenoxy)-N-ethylpropanamide
CID 62324611
[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
[2-(4-bromobutoxy)phenyl]-phenylmethanone
CID 12660376
phenyl-[2-[2-(1-phenylpropan-2-ylamino)ethoxy]phenyl]methanone
CID 25272
methyl 3-[3-(2-aminophenoxy)propanoylamino]propanoate
CID 61104247
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898
N-[2-(2-bromophenoxy)ethyl]-3-phenoxypropanamide
CID 113099576
4-[3-(2-methylphenoxy)propanoylamino]butanoic acid
CID 43239219
3-(2-aminophenoxy)-N-pentylpropanamide
CID 61090081
2-phenylethyl (E)-but-2-enoate
CID 5354304

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate?
The IUPAC name of 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate (CID 69032826) is 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate.
What is the SMILES notation for 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate?
The canonical SMILES for 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate is CC=CC(=O)OCCNC(=O)CCOc1ccccc1C(=O)c1ccccc1.
What is the InChIKey of 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate?
The InChIKey is NGNKJDMEHJQTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-2-8-21(25)28-16-14-23-20(24)13-15-27-19-12-7-6-11-18(19)22(26)17-9-4-3-5-10-17/h2-12H,13-16H2,1H3,(H,23,24).
What are the key properties of 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate?
2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate has a molecular weight of 381.43 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-benzoylphenoxy)propanoylamino]ethyl but-2-enoate is sourced from PubChem (CID 69032826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).