2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

C22H25NO5 — CID 55326528

IUPAC2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C22H25NO5/c1-16-5-4-6-20(15-16)27-13-14-28-22(25)17(2)23-21(24)12-9-18-7-10-19(26-3)11-8-18/h4-12,15,17H,13-14H2,1-3H3,(H,23,24)
InChIKeyOIFKJOGHUQIGCE-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.14
Rot. Bonds9

About 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate

2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (PubChem CID 55326528) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.

Molecular Properties

Compound Name2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
PubChem CID55326528
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
SMILESCOc1ccc(C=CC(=O)NC(C)C(=O)OCCOc2cccc(C)c2)cc1
InChIInChI=1S/C22H25NO5/c1-16-5-4-6-20(15-16)27-13-14-28-22(25)17(2)23-21(24)12-9-18-7-10-19(26-3)11-8-18/h4-12,15,17H,13-14H2,1-3H3,(H,23,24)
InChIKeyOIFKJOGHUQIGCE-UHFFFAOYSA-N
XLogP3.14
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.14
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

(E)-3-(4-methoxyphenyl)-N-[3-(3-methylphenoxy)propyl]prop-2-enamide
CID 27039844
(4-methylphenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607527
2-(3-methylphenoxy)ethyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
CID 7568511
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
(4-chlorophenyl)methyl (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7573559
methyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]propanoate
CID 76872215
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
(E)-3-(4-methoxyphenyl)-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-enamide
CID 132651003
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55927422
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
(E)-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 38018786

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The IUPAC name of 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate (CID 55326528) is 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate.
What is the SMILES notation for 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The canonical SMILES for 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is COc1ccc(C=CC(=O)NC(C)C(=O)OCCOc2cccc(C)c2)cc1.
What is the InChIKey of 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
The InChIKey is OIFKJOGHUQIGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-16-5-4-6-20(15-16)27-13-14-28-22(25)17(2)23-21(24)12-9-18-7-10-19(26-3)11-8-18/h4-12,15,17H,13-14H2,1-3H3,(H,23,24).
What are the key properties of 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate?
2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate has a molecular weight of 383.44 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)ethyl 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate is sourced from PubChem (CID 55326528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).