ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate

C18H19ClN2O6 — CID 126130724

IUPACethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
SMILESC=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O
InChIInChI=1S/C18H19ClN2O6/c1-4-6-21-17(23)13(20-18(21)24)8-11-7-12(19)16(14(9-11)25-3)27-10-15(22)26-5-2/h4,7-9H,1,5-6,10H2,2-3H3,(H,20,24)/b13-8+
InChIKeyHMTPCRLDAITDQP-MDWZMJQESA-N
MW394.81 g/mol
LogP2.37
Rot. Bonds8

About ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate

ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate (PubChem CID 126130724) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
PubChem CID126130724
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Nameethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate
SMILESC=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O
InChIInChI=1S/C18H19ClN2O6/c1-4-6-21-17(23)13(20-18(21)24)8-11-7-12(19)16(14(9-11)25-3)27-10-15(22)26-5-2/h4,7-9H,1,5-6,10H2,2-3H3,(H,20,24)/b13-8+
InChIKeyHMTPCRLDAITDQP-MDWZMJQESA-N
XLogP2.37
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetic acid
CID 126143627
(5E)-5-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126139911
ethyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[2-(2-methoxyanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126241535
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-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]-N-phenylacetamide
CID 126146492
methyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-6-ethoxyphenoxy]acetate
CID 126243149
ethyl 2-[4-[[1-[(4-bromophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-chloro-6-ethoxyphenoxy]acetate
CID 3421212
ethyl 2-[2-bromo-6-chloro-4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]phenoxy]acetate
CID 126254959
ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068
5-[(3-chloro-4-methoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 4654737
ethyl 2-[2-methoxy-4-[(Z)-(2,4,6-trioxo-1-prop-2-enyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 50873072

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate (CID 126130724) is ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate is C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OC)c2)C1=O.
What is the InChIKey of ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate?
The InChIKey is HMTPCRLDAITDQP-MDWZMJQESA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-4-6-21-17(23)13(20-18(21)24)8-11-7-12(19)16(14(9-11)25-3)27-10-15(22)26-5-2/h4,7-9H,1,5-6,10H2,2-3H3,(H,20,24)/b13-8+.
What are the key properties of ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate?
ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate has a molecular weight of 394.81 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-chloro-4-[(E)-(2,5-dioxo-1-prop-2-enylimidazolidin-4-ylidene)methyl]-6-methoxyphenoxy]acetate is sourced from PubChem (CID 126130724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).