methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate

C18H21ClN2O6 — CID 126243149

IUPACmethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
SMILESCCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O
InChIInChI=1S/C18H21ClN2O6/c1-4-6-21-17(23)13(20-18(21)24)8-11-7-12(19)16(14(9-11)26-5-2)27-10-15(22)25-3/h7-9H,4-6,10H2,1-3H3,(H,20,24)/b13-8+
InChIKeyHEYKAQZRKUJWJI-MDWZMJQESA-N
MW396.83 g/mol
LogP2.59
Rot. Bonds8

About methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate

methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate (PubChem CID 126243149) has the molecular formula C18H21ClN2O6 and a molecular weight of 396.83 g/mol. Its IUPAC name is methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
PubChem CID126243149
Molecular FormulaC18H21ClN2O6
Molecular Weight396.83 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
SMILESCCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O
InChIInChI=1S/C18H21ClN2O6/c1-4-6-21-17(23)13(20-18(21)24)8-11-7-12(19)16(14(9-11)26-5-2)27-10-15(22)25-3/h7-9H,4-6,10H2,1-3H3,(H,20,24)/b13-8+
InChIKeyHEYKAQZRKUJWJI-MDWZMJQESA-N
XLogP2.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[2-chloro-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
CID 126248103
(5E)-5-[(3-chloro-4,5-diethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126251789
(5E)-5-[(3-chloro-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126239201
(5E)-5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126242522
ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126254959
2-[2,6-dichloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetic acid
CID 126246549
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-phenylacetamide
CID 126234834
ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 3421212
methyl 2-[2-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126247792
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126143627
methyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248806
2-[2-chloro-6-ethoxy-4-[(E)-(1-ethyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 126181752

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate (CID 126243149) is methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate is CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O.
What is the InChIKey of methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
The InChIKey is HEYKAQZRKUJWJI-MDWZMJQESA-N. The full InChI is InChI=1S/C18H21ClN2O6/c1-4-6-21-17(23)13(20-18(21)24)8-11-7-12(19)16(14(9-11)26-5-2)27-10-15(22)25-3/h7-9H,4-6,10H2,1-3H3,(H,20,24)/b13-8+.
What are the key properties of methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate?
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate has a molecular weight of 396.83 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate is sourced from PubChem (CID 126243149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).