2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one

C27H26ClN3O2 — CID 91145122

IUPAC2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCCC(=O)c3ccccc3)c2)N=C1N
InChIInChI=1S/C27H26ClN3O2/c1-27(25(33)31(2)26(29)30-27)21-12-6-11-20(16-21)23-17-22(28)15-14-18(23)10-7-13-24(32)19-8-4-3-5-9-19/h3-6,8-9,11-12,14-17H,7,10,13H2,1-2H3,(H2,29,30)
InChIKeyRDIWFQCQEVBORP-UHFFFAOYSA-N
MW459.98 g/mol
LogP5.21
Rot. Bonds7

About 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one

2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one (PubChem CID 91145122) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one.

Molecular Properties

Compound Name2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one
PubChem CID91145122
Molecular FormulaC27H26ClN3O2
Molecular Weight459.98 g/mol
Exact Mass459.17
IUPAC Name2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCCC(=O)c3ccccc3)c2)N=C1N
InChIInChI=1S/C27H26ClN3O2/c1-27(25(33)31(2)26(29)30-27)21-12-6-11-20(16-21)23-17-22(28)15-14-18(23)10-7-13-24(32)19-8-4-3-5-9-19/h3-6,8-9,11-12,14-17H,7,10,13H2,1-2H3,(H2,29,30)
InChIKeyRDIWFQCQEVBORP-UHFFFAOYSA-N
XLogP5.21
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.98
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one?
The IUPAC name of 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one (CID 91145122) is 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one.
What is the SMILES notation for 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one?
The canonical SMILES for 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one is CN1C(=O)C(C)(c2cccc(-c3cc(Cl)ccc3CCCC(=O)c3ccccc3)c2)N=C1N.
What is the InChIKey of 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one?
The InChIKey is RDIWFQCQEVBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O2/c1-27(25(33)31(2)26(29)30-27)21-12-6-11-20(16-21)23-17-22(28)15-14-18(23)10-7-13-24(32)19-8-4-3-5-9-19/h3-6,8-9,11-12,14-17H,7,10,13H2,1-2H3,(H2,29,30).
What are the key properties of 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one?
2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one has a molecular weight of 459.98 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[3-[5-chloro-2-(4-oxo-4-phenylbutyl)phenyl]phenyl]-3,5-dimethylimidazol-4-one is sourced from PubChem (CID 91145122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).