methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

C20H14BrClN2O6 — CID 3886811

IUPACmethyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESC#CCOc1c(Br)cc(Cl)cc1C=C1NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O
InChIInChI=1S/C20H14BrClN2O6/c1-3-6-29-17-11(7-12(22)9-14(17)21)8-15-18(25)24(20(27)23-15)10-13-4-5-16(30-13)19(26)28-2/h1,4-5,7-9H,6,10H2,2H3,(H,23,27)
InChIKeyITQAFWNSIFGPFT-UHFFFAOYSA-N
MW493.70 g/mol
LogP3.59
Rot. Bonds6

About methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3886811) has the molecular formula C20H14BrClN2O6 and a molecular weight of 493.70 g/mol. Its IUPAC name is methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3886811
Molecular FormulaC20H14BrClN2O6
Molecular Weight493.70 g/mol
Exact Mass491.97
IUPAC Namemethyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESC#CCOc1c(Br)cc(Cl)cc1C=C1NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O
InChIInChI=1S/C20H14BrClN2O6/c1-3-6-29-17-11(7-12(22)9-14(17)21)8-15-18(25)24(20(27)23-15)10-13-4-5-16(30-13)19(26)28-2/h1,4-5,7-9H,6,10H2,2H3,(H,23,27)
InChIKeyITQAFWNSIFGPFT-UHFFFAOYSA-N
XLogP3.59
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.70
LogP ≤ 53.59
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4030288
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-[[3-bromo-2-[(2R)-butan-2-yl]oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403693
4-[[2-bromo-4-chloro-6-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126405298
methyl 5-[[(4Z)-4-[[2-(2-anilino-2-oxoethoxy)-3-bromo-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403321
methyl 5-[[(4Z)-4-[(5-chloro-2,3-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124550237
methyl 5-[[(4Z)-4-[(5-chloro-2-ethoxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124548429
methyl 5-[[(4E)-4-[[5-chloro-3-methoxy-2-(2-methoxy-2-oxoethoxy)phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6106447
methyl 5-[[(4Z)-2,5-dioxo-4-[(4-prop-2-ynoxyphenyl)methylidene]imidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6174863
methyl 5-[[(4Z)-4-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124554268
methyl 5-[[(4E)-4-[[5-chloro-2-[(2,4-dibromophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404132
methyl 5-[[(4Z)-4-[[5-chloro-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126405472

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3886811) is methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is C#CCOc1c(Br)cc(Cl)cc1C=C1NC(=O)N(Cc2ccc(C(=O)OC)o2)C1=O.
What is the InChIKey of methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is ITQAFWNSIFGPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrClN2O6/c1-3-6-29-17-11(7-12(22)9-14(17)21)8-15-18(25)24(20(27)23-15)10-13-4-5-16(30-13)19(26)28-2/h1,4-5,7-9H,6,10H2,2H3,(H,23,27).
What are the key properties of methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 493.70 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(3-bromo-5-chloro-2-prop-2-ynoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3886811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).