2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile

C24H22IN3O3 — CID 126085115

IUPAC2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1I
InChIInChI=1S/C24H22IN3O3/c25-20-12-16(10-11-22(20)31-15-18-7-5-4-6-17(18)14-26)13-21-23(29)28(24(30)27-21)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,15H2,(H,27,30)/b21-13-
InChIKeyIBKSVJDDSSCGJN-BKUYFWCQSA-N
MW527.36 g/mol
LogP4.97
Rot. Bonds5

About 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile

2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile (PubChem CID 126085115) has the molecular formula C24H22IN3O3 and a molecular weight of 527.36 g/mol. Its IUPAC name is 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile
PubChem CID126085115
Molecular FormulaC24H22IN3O3
Molecular Weight527.36 g/mol
Exact Mass527.07
IUPAC Name2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1I
InChIInChI=1S/C24H22IN3O3/c25-20-12-16(10-11-22(20)31-15-18-7-5-4-6-17(18)14-26)13-21-23(29)28(24(30)27-21)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,15H2,(H,27,30)/b21-13-
InChIKeyIBKSVJDDSSCGJN-BKUYFWCQSA-N
XLogP4.97
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.36
LogP ≤ 54.97
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(Z)-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzonitrile
CID 126088647
(5Z)-3-cyclohexyl-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126096607
(5Z)-3-cyclohexyl-5-[[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126083453
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]methyl]benzonitrile
CID 3892023
2-[[4-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,6-diiodophenoxy]methyl]benzonitrile
CID 126247596
2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
CID 98077820
(5E)-3-cyclohexyl-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 6014540
2-[[4-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 126251766
(5Z)-3-cyclohexyl-5-[[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylideneimidazolidin-4-one
CID 126093598
2-[[2-iodo-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126037294
2-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxy-6-iodophenoxy]methyl]benzonitrile
CID 3617518
(5Z)-3-cyclohexyl-5-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126087649

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile (CID 126085115) is 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1I.
What is the InChIKey of 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile?
The InChIKey is IBKSVJDDSSCGJN-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H22IN3O3/c25-20-12-16(10-11-22(20)31-15-18-7-5-4-6-17(18)14-26)13-21-23(29)28(24(30)27-21)19-8-2-1-3-9-19/h4-7,10-13,19H,1-3,8-9,15H2,(H,27,30)/b21-13-.
What are the key properties of 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile?
2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile has a molecular weight of 527.36 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(Z)-(1-cyclohexyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2-iodophenoxy]methyl]benzonitrile is sourced from PubChem (CID 126085115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).