methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C17H12Cl2N2O5 — CID 3954499

IUPACmethyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(Cl)c(Cl)c3)C2=O)o1
InChIInChI=1S/C17H12Cl2N2O5/c1-25-16(23)14-5-3-10(26-14)8-21-15(22)13(20-17(21)24)7-9-2-4-11(18)12(19)6-9/h2-7H,8H2,1H3,(H,20,24)
InChIKeyLVCSMSRJLBRDKX-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.47
Rot. Bonds4

About methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3954499) has the molecular formula C17H12Cl2N2O5 and a molecular weight of 395.20 g/mol. Its IUPAC name is methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3954499
Molecular FormulaC17H12Cl2N2O5
Molecular Weight395.20 g/mol
Exact Mass394.01
IUPAC Namemethyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(Cl)c(Cl)c3)C2=O)o1
InChIInChI=1S/C17H12Cl2N2O5/c1-25-16(23)14-5-3-10(26-14)8-21-15(22)13(20-17(21)24)7-9-2-4-11(18)12(19)6-9/h2-7H,8H2,1H3,(H,20,24)
InChIKeyLVCSMSRJLBRDKX-UHFFFAOYSA-N
XLogP3.47
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.47
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'}

Analyze methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3909367
methyl 5-[[4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3948812
methyl 5-[[(4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-nitrophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407078
methyl 5-[[(4Z)-4-[[3-iodo-4-[(2-methylpropan-2-yl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126402766
methyl 5-[[(4Z)-4-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126414778
methyl 5-[[4-[(4-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3940164
methyl 5-[[4-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 5035524
methyl 5-[[(4Z)-4-[[3-bromo-5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404101
methyl 5-[[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404393
methyl 5-[[4-[[3-chloro-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3560349
methyl 5-[[(4Z)-4-[(3,5-diiodo-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126407836
methyl 5-[[4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3552984

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3954499) is methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(Cl)c(Cl)c3)C2=O)o1.
What is the InChIKey of methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is LVCSMSRJLBRDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N2O5/c1-25-16(23)14-5-3-10(26-14)8-21-15(22)13(20-17(21)24)7-9-2-4-11(18)12(19)6-9/h2-7H,8H2,1H3,(H,20,24).
What are the key properties of methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 395.20 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3954499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).