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

C25H20N2O8 — CID 3539229

IUPACmethyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)o1
InChIInChI=1S/C25H20N2O8/c1-32-21-13-15(8-10-19(21)35-23(29)16-6-4-3-5-7-16)12-18-22(28)27(25(31)26-18)14-17-9-11-20(34-17)24(30)33-2/h3-13H,14H2,1-2H3,(H,26,31)
InChIKeyDVSYVDXPTMQISR-UHFFFAOYSA-N
MW476.44 g/mol
LogP3.39
Rot. Bonds7

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

methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 3539229) has the molecular formula C25H20N2O8 and a molecular weight of 476.44 g/mol. Its IUPAC name is methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
PubChem CID3539229
Molecular FormulaC25H20N2O8
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Namemethyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)o1
InChIInChI=1S/C25H20N2O8/c1-32-21-13-15(8-10-19(21)35-23(29)16-6-4-3-5-7-16)12-18-22(28)27(25(31)26-18)14-17-9-11-20(34-17)24(30)33-2/h3-13H,14H2,1-2H3,(H,26,31)
InChIKeyDVSYVDXPTMQISR-UHFFFAOYSA-N
XLogP3.39
TPSA124.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(3-chloro-4-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3909367
methyl 5-[[4-[[3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 4317774
methyl 5-[[(4Z)-4-[[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126404138
3-[[2,6-dimethoxy-4-[(Z)-[1-[(5-methoxycarbonylfuran-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126404038
methyl 5-[[4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3932691
methyl 5-[[4-[(3,4-dichlorophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3954499
methyl 5-[[(4Z)-4-[[2-(4-acetyloxy-3-methoxybenzoyl)oxy-5-chlorophenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126414952
methyl 5-[[(4Z)-4-[(2-methoxynaphthalen-1-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 6278722
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-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3589221
methyl 5-[[(4Z)-4-[(3-acetyloxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 124553657

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate (CID 3539229) is methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2C(=O)NC(=Cc3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)o1.
What is the InChIKey of methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is DVSYVDXPTMQISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O8/c1-32-21-13-15(8-10-19(21)35-23(29)16-6-4-3-5-7-16)12-18-22(28)27(25(31)26-18)14-17-9-11-20(34-17)24(30)33-2/h3-13H,14H2,1-2H3,(H,26,31).
What are the key properties of methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 476.44 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(4-benzoyloxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3539229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).