methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

C21H18Cl2N2O5 — CID 126242783

IUPACmethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl
InChIInChI=1S/C21H18Cl2N2O5/c1-12-4-3-5-13(6-12)10-25-20(27)17(24-21(25)28)9-14-7-15(22)19(16(23)8-14)30-11-18(26)29-2/h3-9H,10-11H2,1-2H3,(H,24,28)/b17-9+
InChIKeyTVXKUDBVJZIGDM-RQZCQDPDSA-N
MW449.29 g/mol
LogP3.95
Rot. Bonds6

About methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate

methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126242783) has the molecular formula C21H18Cl2N2O5 and a molecular weight of 449.29 g/mol. Its IUPAC name is methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
PubChem CID126242783
Molecular FormulaC21H18Cl2N2O5
Molecular Weight449.29 g/mol
Exact Mass448.06
IUPAC Namemethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl
InChIInChI=1S/C21H18Cl2N2O5/c1-12-4-3-5-13(6-12)10-25-20(27)17(24-21(25)28)9-14-7-15(22)19(16(23)8-14)30-11-18(26)29-2/h3-9H,10-11H2,1-2H3,(H,24,28)/b17-9+
InChIKeyTVXKUDBVJZIGDM-RQZCQDPDSA-N
XLogP3.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.29
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126240780
methyl 2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-chlorophenoxy]acetate
CID 126238997
methyl 2-[2-chloro-6-methoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126248806
methyl 2-[2-bromo-6-chloro-4-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126020314
(5E)-5-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126230252
ethyl 2-[2,6-dichloro-4-[[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 2930068
(5E)-5-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237348
(5E)-5-[[3,5-dichloro-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126130942
(5E)-5-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236387
(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126254485
2-[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-chloro-6-methoxyphenoxy]-N-phenylacetamide
CID 126245228
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126254975

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate (CID 126242783) is methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc1Cl.
What is the InChIKey of methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
The InChIKey is TVXKUDBVJZIGDM-RQZCQDPDSA-N. The full InChI is InChI=1S/C21H18Cl2N2O5/c1-12-4-3-5-13(6-12)10-25-20(27)17(24-21(25)28)9-14-7-15(22)19(16(23)8-14)30-11-18(26)29-2/h3-9H,10-11H2,1-2H3,(H,24,28)/b17-9+.
What are the key properties of methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate?
methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 449.29 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126242783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).