[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

C20H26N2O6 — CID 8958155

IUPAC[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc1OC
InChIInChI=1S/C20H26N2O6/c1-4-5-12-27-16-8-6-15(13-17(16)26-3)7-9-18(23)28-14(2)19(24)22-11-10-21-20(22)25/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,25)/b9-7+/t14-/m0/s1
InChIKeyAHNWSCXXRUJGII-KGXGESDWSA-N
MW390.44 g/mol
LogP2.37
Rot. Bonds9

About [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate

[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 8958155) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
PubChem CID8958155
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Name[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc1OC
InChIInChI=1S/C20H26N2O6/c1-4-5-12-27-16-8-6-15(13-17(16)26-3)7-9-18(23)28-14(2)19(24)22-11-10-21-20(22)25/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,25)/b9-7+/t14-/m0/s1
InChIKeyAHNWSCXXRUJGII-KGXGESDWSA-N
XLogP2.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.37
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

[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 46622135
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 8953936
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-[3-chloro-5-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enoate
CID 8942077
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 7538652
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335
(E)-3-(3-methoxy-4-propoxyphenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 39306054
6-chlorohexyl (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate
CID 86594318
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate (CID 8958155) is [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc1OC.
What is the InChIKey of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is AHNWSCXXRUJGII-KGXGESDWSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-4-5-12-27-16-8-6-15(13-17(16)26-3)7-9-18(23)28-14(2)19(24)22-11-10-21-20(22)25/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,21,25)/b9-7+/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate?
[(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] (E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8958155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).