5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one

C22H18BrCl2N3O — CID 18337863

IUPAC5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one
SMILESC=CCc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H18BrCl2N3O/c1-3-4-18-13-26-21-27(19-10-16(24)9-17(25)11-19)20(29)22(2,28(18)21)12-14-5-7-15(23)8-6-14/h3,5-11,13H,1,4,12H2,2H3
InChIKeyVBNPYWBVWRIGAY-UHFFFAOYSA-N
MW491.22 g/mol
LogP6.32
Rot. Bonds5

About 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one

5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one (PubChem CID 18337863) has the molecular formula C22H18BrCl2N3O and a molecular weight of 491.22 g/mol. Its IUPAC name is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

Compound Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one
PubChem CID18337863
Molecular FormulaC22H18BrCl2N3O
Molecular Weight491.22 g/mol
Exact Mass489.00
IUPAC Name5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one
SMILESC=CCc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C22H18BrCl2N3O/c1-3-4-18-13-26-21-27(19-10-16(24)9-17(25)11-19)20(29)22(2,28(18)21)12-14-5-7-15(23)8-6-14/h3,5-11,13H,1,4,12H2,2H3
InChIKeyVBNPYWBVWRIGAY-UHFFFAOYSA-N
XLogP6.32
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.22
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one?
The IUPAC name of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one (CID 18337863) is 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one.
What is the SMILES notation for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one?
The canonical SMILES for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one is C=CCc1cnc2n1C(C)(Cc1ccc(Br)cc1)C(=O)N2c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one?
The InChIKey is VBNPYWBVWRIGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrCl2N3O/c1-3-4-18-13-26-21-27(19-10-16(24)9-17(25)11-19)20(29)22(2,28(18)21)12-14-5-7-15(23)8-6-14/h3,5-11,13H,1,4,12H2,2H3.
What are the key properties of 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one?
5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one has a molecular weight of 491.22 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenyl)methyl]-7-(3,5-dichlorophenyl)-5-methyl-3-prop-2-enylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18337863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).