2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one

C23H25F2N3O3 — CID 89001431

IUPAC2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one
SMILESCOCCCC/C=C/c1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)NC2=O)c1
InChIInChI=1S/C23H25F2N3O3/c1-30-14-5-3-2-4-7-16-8-6-9-18(15-16)23(20(29)27-22(26)28-23)17-10-12-19(13-11-17)31-21(24)25/h4,6-13,15,21H,2-3,5,14H2,1H3,(H3,26,27,28,29)/b7-4+
InChIKeyPBKPXOFVZUDAJR-QPJJXVBHSA-N
MW429.47 g/mol
LogP3.81
Rot. Bonds10

About 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one

2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one (PubChem CID 89001431) has the molecular formula C23H25F2N3O3 and a molecular weight of 429.47 g/mol. Its IUPAC name is 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one.

Molecular Properties

Compound Name2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one
PubChem CID89001431
Molecular FormulaC23H25F2N3O3
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Name2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one
SMILESCOCCCC/C=C/c1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)NC2=O)c1
InChIInChI=1S/C23H25F2N3O3/c1-30-14-5-3-2-4-7-16-8-6-9-18(15-16)23(20(29)27-22(26)28-23)17-10-12-19(13-11-17)31-21(24)25/h4,6-13,15,21H,2-3,5,14H2,1H3,(H3,26,27,28,29)/b7-4+
InChIKeyPBKPXOFVZUDAJR-QPJJXVBHSA-N
XLogP3.81
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one?
The IUPAC name of 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one (CID 89001431) is 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one.
What is the SMILES notation for 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one?
The canonical SMILES for 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one is COCCCC/C=C/c1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)NC2=O)c1.
What is the InChIKey of 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one?
The InChIKey is PBKPXOFVZUDAJR-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H25F2N3O3/c1-30-14-5-3-2-4-7-16-8-6-9-18(15-16)23(20(29)27-22(26)28-23)17-10-12-19(13-11-17)31-21(24)25/h4,6-13,15,21H,2-3,5,14H2,1H3,(H3,26,27,28,29)/b7-4+.
What are the key properties of 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one?
2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one has a molecular weight of 429.47 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(difluoromethoxy)phenyl]-4-[3-[(E)-6-methoxyhex-1-enyl]phenyl]-1H-imidazol-5-one is sourced from PubChem (CID 89001431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).