(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione

C22H16BrN3O6 — CID 1317032

IUPAC(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1
InChIInChI=1S/C22H16BrN3O6/c1-31-19-8-6-15(26(29)30)10-17(19)20-9-7-16(32-20)11-18-21(27)25(22(28)24-18)12-13-2-4-14(23)5-3-13/h2-11H,12H2,1H3,(H,24,28)/b18-11+
InChIKeyJAGYUQGGSLVWBY-WOJGMQOQSA-N
MW498.29 g/mol
LogP4.72
Rot. Bonds6

About (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione

(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 1317032) has the molecular formula C22H16BrN3O6 and a molecular weight of 498.29 g/mol. Its IUPAC name is (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
PubChem CID1317032
Molecular FormulaC22H16BrN3O6
Molecular Weight498.29 g/mol
Exact Mass497.02
IUPAC Name(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione
SMILESCOc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1
InChIInChI=1S/C22H16BrN3O6/c1-31-19-8-6-15(26(29)30)10-17(19)20-9-7-16(32-20)11-18-21(27)25(22(28)24-18)12-13-2-4-14(23)5-3-13/h2-11H,12H2,1H3,(H,24,28)/b18-11+
InChIKeyJAGYUQGGSLVWBY-WOJGMQOQSA-N
XLogP4.72
TPSA114.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 54.72
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(furan-2-ylmethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3445213
(5E)-5-[[5-(4-bromophenyl)furan-2-yl]methylidene]-3-[(4-chlorophenyl)methyl]imidazolidine-2,4-dione
CID 2271798
(5E)-5-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126079832
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124665006
(5E)-3-(2-methoxyethyl)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126135337
5-[[2-methoxy-4-[[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3930008
(5Z)-5-[(2,5-dimethylfuran-3-yl)methylidene]-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 21374381
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126179451
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126397281
(5E)-5-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126236673
(5E)-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126020166
1-cyclohexyl-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3974760

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione (CID 1317032) is (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione is COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)o1.
What is the InChIKey of (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is JAGYUQGGSLVWBY-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H16BrN3O6/c1-31-19-8-6-15(26(29)30)10-17(19)20-9-7-16(32-20)11-18-21(27)25(22(28)24-18)12-13-2-4-14(23)5-3-13/h2-11H,12H2,1H3,(H,24,28)/b18-11+.
What are the key properties of (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione?
(5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 498.29 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(4-bromophenyl)methyl]-5-[[5-(2-methoxy-5-nitrophenyl)furan-2-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 1317032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).