(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione

C22H23BrN2O4 — CID 126204955

IUPAC(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESCCCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C22H23BrN2O4/c1-3-10-29-20-17(23)11-16(13-19(20)28-4-2)12-18-21(26)25(22(27)24-18)14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,27)/b18-12-
InChIKeyDOECUBKNSIOCIY-PDGQHHTCSA-N
MW459.34 g/mol
LogP4.73
Rot. Bonds8

About (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione

(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 126204955) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID126204955
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESCCCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OCC
InChIInChI=1S/C22H23BrN2O4/c1-3-10-29-20-17(23)11-16(13-19(20)28-4-2)12-18-21(26)25(22(27)24-18)14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,27)/b18-12-
InChIKeyDOECUBKNSIOCIY-PDGQHHTCSA-N
XLogP4.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione with MolForge

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Related Compounds

4-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-bromo-6-ethoxyphenoxy]methyl]benzoic acid
CID 126257170
3-[[2-bromo-6-ethoxy-4-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126236639
2-[4-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-dibromophenoxy]acetic acid
CID 5453170
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
(5E)-3-benzyl-5-[(3-ethoxy-4-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126199339
(5E)-3-benzyl-5-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126212321
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126249029
(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126243022
(5E)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126172272
(5E)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126238805
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126174202
(5Z)-3-benzyl-5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]imidazolidine-2,4-dione
CID 126361054

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione (CID 126204955) is (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione is CCCOc1c(Br)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OCC.
What is the InChIKey of (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is DOECUBKNSIOCIY-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-3-10-29-20-17(23)11-16(13-19(20)28-4-2)12-18-21(26)25(22(27)24-18)14-15-8-6-5-7-9-15/h5-9,11-13H,3-4,10,14H2,1-2H3,(H,24,27)/b18-12-.
What are the key properties of (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione?
(5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 459.34 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126204955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).