(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

C29H22BrClN2O3 — CID 126254485

IUPAC(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4cccc5ccccc45)c(Br)c3)C2=O)c1
InChIInChI=1S/C29H22BrClN2O3/c1-18-6-4-7-19(12-18)16-33-28(34)26(32-29(33)35)15-20-13-24(30)27(25(31)14-20)36-17-22-10-5-9-21-8-2-3-11-23(21)22/h2-15H,16-17H2,1H3,(H,32,35)/b26-15+
InChIKeyPKKQAMLPHIVNKG-CVKSISIWSA-N
MW561.86 g/mol
LogP7.24
Rot. Bonds6

About (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione

(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (PubChem CID 126254485) has the molecular formula C29H22BrClN2O3 and a molecular weight of 561.86 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
PubChem CID126254485
Molecular FormulaC29H22BrClN2O3
Molecular Weight561.86 g/mol
Exact Mass560.05
IUPAC Name(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
SMILESCc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4cccc5ccccc45)c(Br)c3)C2=O)c1
InChIInChI=1S/C29H22BrClN2O3/c1-18-6-4-7-19(12-18)16-33-28(34)26(32-29(33)35)15-20-13-24(30)27(25(31)14-20)36-17-22-10-5-9-21-8-2-3-11-23(21)22/h2-15H,16-17H2,1H3,(H,32,35)/b26-15+
InChIKeyPKKQAMLPHIVNKG-CVKSISIWSA-N
XLogP7.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.86
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5E)-5-[[3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126237348
(5E)-5-[[3,5-dibromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126239153
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126254975
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126024001
(5E)-5-[[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126234615
(5E)-5-[(3,5-dibromo-4-phenylmethoxyphenyl)methylidene]-3-[(4-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126245188
(5E)-5-[[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126240175
(5E)-5-[(3-bromo-5-chloro-4-phenylmethoxyphenyl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126241505
(5E)-5-[[3-bromo-5-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126080097
(5E)-3-benzyl-5-[[3-(naphthalen-1-ylmethoxy)phenyl]methylidene]imidazolidine-2,4-dione
CID 126213972
methyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126242783
ethyl 2-[2,6-dichloro-4-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]acetate
CID 126240780

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione (CID 126254485) is (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is Cc1cccc(CN2C(=O)N/C(=C/c3cc(Cl)c(OCc4cccc5ccccc45)c(Br)c3)C2=O)c1.
What is the InChIKey of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is PKKQAMLPHIVNKG-CVKSISIWSA-N. The full InChI is InChI=1S/C29H22BrClN2O3/c1-18-6-4-7-19(12-18)16-33-28(34)26(32-29(33)35)15-20-13-24(30)27(25(31)14-20)36-17-22-10-5-9-21-8-2-3-11-23(21)22/h2-15H,16-17H2,1H3,(H,32,35)/b26-15+.
What are the key properties of (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione?
(5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 561.86 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 126254485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).