5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

C24H19N3O9 — CID 3930008

IUPAC5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C24H19N3O9/c1-34-21-11-15(4-8-19(21)35-13-17-7-9-20(36-17)23(29)30)10-18-22(28)26(24(31)25-18)12-14-2-5-16(6-3-14)27(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,29,30)
InChIKeyOUPASDWBBNPUEI-UHFFFAOYSA-N
MW493.43 g/mol
LogP3.57
Rot. Bonds9

About 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid

5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (PubChem CID 3930008) has the molecular formula C24H19N3O9 and a molecular weight of 493.43 g/mol. Its IUPAC name is 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
PubChem CID3930008
Molecular FormulaC24H19N3O9
Molecular Weight493.43 g/mol
Exact Mass493.11
IUPAC Name5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
SMILESCOc1cc(C=C2NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1
InChIInChI=1S/C24H19N3O9/c1-34-21-11-15(4-8-19(21)35-13-17-7-9-20(36-17)23(29)30)10-18-22(28)26(24(31)25-18)12-14-2-5-16(6-3-14)27(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,29,30)
InChIKeyOUPASDWBBNPUEI-UHFFFAOYSA-N
XLogP3.57
TPSA161.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[[1-[(2-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 3589666
methyl 5-[[4-[[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 3932691
5-[[4-[(Z)-[1-[2-(4-bromoanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]furan-2-carboxylic acid
CID 126389957
4-[[4-[(E)-[1-[(4-chlorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 6254171
5-[[2-methoxy-4-[(5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3896073
(5E)-3-benzyl-5-[[3-methoxy-4-[(5-nitro-2-pyridinyl)oxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126212323
3-benzyl-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 4076719
methyl 5-[[4-[(3-nitro-4-phenylmethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 3589221
methyl 5-[[(4Z)-4-[[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]furan-2-carboxylate
CID 126403714
(5E)-3-(4-chlorophenyl)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126172739
(5E)-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(2-methylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 19547103
(5E)-3-benzyl-5-[(4-methoxy-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 126204208

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid (CID 3930008) is 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is COc1cc(C=C2NC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
The InChIKey is OUPASDWBBNPUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O9/c1-34-21-11-15(4-8-19(21)35-13-17-7-9-20(36-17)23(29)30)10-18-22(28)26(24(31)25-18)12-14-2-5-16(6-3-14)27(32)33/h2-11H,12-13H2,1H3,(H,25,31)(H,29,30).
What are the key properties of 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid?
5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid has a molecular weight of 493.43 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 3930008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).