(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione

C21H19IN2O4 — CID 126252247

IUPAC(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H19IN2O4/c1-3-9-28-19-16(22)10-15(12-18(19)27-2)11-17-20(25)24(21(26)23-17)13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3,(H,23,26)/b17-11-
InChIKeyDKZVDWBCDMQKMM-BOPFTXTBSA-N
MW490.30 g/mol
LogP3.96
Rot. Bonds7

About (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione

(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione (PubChem CID 126252247) has the molecular formula C21H19IN2O4 and a molecular weight of 490.30 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
PubChem CID126252247
Molecular FormulaC21H19IN2O4
Molecular Weight490.30 g/mol
Exact Mass490.04
IUPAC Name(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione
SMILESC=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H19IN2O4/c1-3-9-28-19-16(22)10-15(12-18(19)27-2)11-17-20(25)24(21(26)23-17)13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3,(H,23,26)/b17-11-
InChIKeyDKZVDWBCDMQKMM-BOPFTXTBSA-N
XLogP3.96
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.30
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126132727
(5Z)-3-benzyl-5-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 126201974
(5E)-3-benzyl-5-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 126207442
(5Z)-3-benzyl-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]imidazolidine-2,4-dione
CID 126213188
methyl 2-[4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 4526310
methyl 2-[(4E)-4-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6140486
(5E)-3-[(4-bromophenyl)methyl]-5-[(3-iodo-4,5-dimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 6183720
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076458
(5E)-3-benzyl-5-[[3-ethoxy-5-iodo-4-[(4-methylphenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126243022
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
(5E)-5-[[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126152278
(5E)-3-benzyl-5-[[3,5-diiodo-4-[(4-iodophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126244261

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione (CID 126252247) is (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione is C=CCOc1c(I)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione?
The InChIKey is DKZVDWBCDMQKMM-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H19IN2O4/c1-3-9-28-19-16(22)10-15(12-18(19)27-2)11-17-20(25)24(21(26)23-17)13-14-7-5-4-6-8-14/h3-8,10-12H,1,9,13H2,2H3,(H,23,26)/b17-11-.
What are the key properties of (5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione?
(5Z)-3-benzyl-5-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione has a molecular weight of 490.30 g/mol, XLogP of 3.96, 7 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-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 126252247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).