ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate

C18H23NO6 — CID 3928760

IUPACethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)C=Cc1ccccc1OC
InChIInChI=1S/C18H23NO6/c1-3-24-17(21)9-6-12-19-16(20)13-25-18(22)11-10-14-7-4-5-8-15(14)23-2/h4-5,7-8,10-11H,3,6,9,12-13H2,1-2H3,(H,19,20)
InChIKeyRQGYNCNXXAQLND-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.71
Rot. Bonds10

About ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate

ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate (PubChem CID 3928760) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
PubChem CID3928760
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Nameethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)C=Cc1ccccc1OC
InChIInChI=1S/C18H23NO6/c1-3-24-17(21)9-6-12-19-16(20)13-25-18(22)11-10-14-7-4-5-8-15(14)23-2/h4-5,7-8,10-11H,3,6,9,12-13H2,1-2H3,(H,19,20)
InChIKeyRQGYNCNXXAQLND-UHFFFAOYSA-N
XLogP1.71
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 9289086
[2-(3-methylbutylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541348
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 40577587
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541651
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739
(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 8641246
[2-(furan-2-ylmethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3439565

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate (CID 3928760) is ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate is CCOC(=O)CCCNC(=O)COC(=O)C=Cc1ccccc1OC.
What is the InChIKey of ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate?
The InChIKey is RQGYNCNXXAQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-3-24-17(21)9-6-12-19-16(20)13-25-18(22)11-10-14-7-4-5-8-15(14)23-2/h4-5,7-8,10-11H,3,6,9,12-13H2,1-2H3,(H,19,20).
What are the key properties of ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate?
ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate has a molecular weight of 349.38 g/mol, XLogP of 1.71, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2-methoxyphenyl)prop-2-enoyloxy]acetyl]amino]butanoate is sourced from PubChem (CID 3928760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).