2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

C25H17BrClN3O4 — CID 126241114

IUPAC2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C25H17BrClN3O4/c1-33-22-12-15(10-20(26)23(22)34-14-17-5-3-2-4-16(17)13-28)11-21-24(31)30(25(32)29-21)19-8-6-18(27)7-9-19/h2-12H,14H2,1H3,(H,29,32)/b21-11+
InChIKeyATHOFKFJIAFSAX-SRZZPIQSSA-N
MW538.79 g/mol
LogP5.66
Rot. Bonds6

About 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile

2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126241114) has the molecular formula C25H17BrClN3O4 and a molecular weight of 538.79 g/mol. Its IUPAC name is 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
PubChem CID126241114
Molecular FormulaC25H17BrClN3O4
Molecular Weight538.79 g/mol
Exact Mass537.01
IUPAC Name2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
SMILESCOc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N
InChIInChI=1S/C25H17BrClN3O4/c1-33-22-12-15(10-20(26)23(22)34-14-17-5-3-2-4-16(17)13-28)11-21-24(31)30(25(32)29-21)19-8-6-18(27)7-9-19/h2-12H,14H2,1H3,(H,29,32)/b21-11+
InChIKeyATHOFKFJIAFSAX-SRZZPIQSSA-N
XLogP5.66
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 55.66
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'}

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Related Compounds

(5Z)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126178097
(5E)-5-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126179428
(5E)-5-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126178845
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126180738
2-[[2-bromo-4-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile
CID 126222487
(5E)-3-(4-chlorophenyl)-5-[[3,5-dibromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]imidazolidine-2,4-dione
CID 126237589
5-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-3-phenylimidazolidine-2,4-dione
CID 2925789
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126257336
(5E)-5-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126241075
2-[[2-iodo-6-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 3352957
4-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126173726
(5E)-3-(3-chlorophenyl)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126108554

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126241114) is 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCc1ccccc1C#N.
What is the InChIKey of 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
The InChIKey is ATHOFKFJIAFSAX-SRZZPIQSSA-N. The full InChI is InChI=1S/C25H17BrClN3O4/c1-33-22-12-15(10-20(26)23(22)34-14-17-5-3-2-4-16(17)13-28)11-21-24(31)30(25(32)29-21)19-8-6-18(27)7-9-19/h2-12H,14H2,1H3,(H,29,32)/b21-11+.
What are the key properties of 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile?
2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 538.79 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-[(E)-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-ylidene]methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126241114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).