(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

C23H21Br2N3O5 — CID 126084456

IUPAC(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1C1CCCCC1
InChIInChI=1S/C23H21Br2N3O5/c24-18-10-15(12-20-22(29)27(23(30)26-20)16-6-2-1-3-7-16)11-19(25)21(18)33-13-14-5-4-8-17(9-14)28(31)32/h4-5,8-12,16H,1-3,6-7,13H2,(H,26,30)/b20-12-
InChIKeyHQBFDMVFDATMIS-NDENLUEZSA-N
MW579.25 g/mol
LogP5.92
Rot. Bonds6

About (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione

(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (PubChem CID 126084456) has the molecular formula C23H21Br2N3O5 and a molecular weight of 579.25 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
PubChem CID126084456
Molecular FormulaC23H21Br2N3O5
Molecular Weight579.25 g/mol
Exact Mass576.98
IUPAC Name(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
SMILESO=C1N/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1C1CCCCC1
InChIInChI=1S/C23H21Br2N3O5/c24-18-10-15(12-20-22(29)27(23(30)26-20)16-6-2-1-3-7-16)11-19(25)21(18)33-13-14-5-4-8-17(9-14)28(31)32/h4-5,8-12,16H,1-3,6-7,13H2,(H,26,30)/b20-12-
InChIKeyHQBFDMVFDATMIS-NDENLUEZSA-N
XLogP5.92
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.25
LogP ≤ 55.92
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126087504
(5E)-3-benzyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244712
(5Z)-3-cyclohexyl-5-[[4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126083708
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126078830
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126095037
(5E)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-methylimidazolidine-2,4-dione
CID 126198952
5-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3659904
(5Z)-5-[[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-sulfanylideneimidazolidin-4-one
CID 126085251
(5Z)-5-[(3-bromo-4,5-dimethoxyphenyl)methylidene]-3-cyclohexylimidazolidine-2,4-dione
CID 126095210
1-cyclohexyl-5-[[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3367185
(5Z)-5-[[3-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-2-sulfanylideneimidazolidin-4-one
CID 126095507
5-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3498329

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione (CID 126084456) is (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is O=C1N/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)C(=O)N1C1CCCCC1.
What is the InChIKey of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
The InChIKey is HQBFDMVFDATMIS-NDENLUEZSA-N. The full InChI is InChI=1S/C23H21Br2N3O5/c24-18-10-15(12-20-22(29)27(23(30)26-20)16-6-2-1-3-7-16)11-19(25)21(18)33-13-14-5-4-8-17(9-14)28(31)32/h4-5,8-12,16H,1-3,6-7,13H2,(H,26,30)/b20-12-.
What are the key properties of (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione?
(5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione has a molecular weight of 579.25 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-cyclohexyl-5-[[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126084456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).