1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate

C22H23NO5 — CID 141454852

IUPAC1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CNC(=O)CCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23NO5/c1-3-21(25)28-16(2)15-23-20(24)13-14-27-19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h3-12,16H,1,13-15H2,2H3,(H,23,24)
InChIKeyIHPZPBIFORNXNC-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.92
Rot. Bonds10

About 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate

1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate (PubChem CID 141454852) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate
PubChem CID141454852
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Name1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)CNC(=O)CCOc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H23NO5/c1-3-21(25)28-16(2)15-23-20(24)13-14-27-19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h3-12,16H,1,13-15H2,2H3,(H,23,24)
InChIKeyIHPZPBIFORNXNC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenyl 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141341856
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
(2R)-2-(4-benzoylphenoxy)-N'-(3-phenoxypropanoyl)propanehydrazide
CID 41312678
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
N-(3-amino-2-methylpropyl)-3-phenoxypropanamide;hydrochloride
CID 119996875
[1-(4-benzoylphenoxy)-2-hydroxyethyl] prop-2-enoate
CID 67527646
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
N-(2-chloro-4-methylpentyl)-3-phenoxypropanamide
CID 107157346
(2-phenylphenyl) 4-(6-prop-2-enoyloxyheptoxy)benzoate
CID 141252277
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate (CID 141454852) is 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)CNC(=O)CCOc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate?
The InChIKey is IHPZPBIFORNXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO5/c1-3-21(25)28-16(2)15-23-20(24)13-14-27-19-11-9-18(10-12-19)22(26)17-7-5-4-6-8-17/h3-12,16H,1,13-15H2,2H3,(H,23,24).
What are the key properties of 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate?
1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-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 1-[3-(4-benzoylphenoxy)propanoylamino]propan-2-yl prop-2-enoate is sourced from PubChem (CID 141454852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).