1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine

C23H19F2N3O — CID 123764054

IUPAC1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
SMILESFc1cc(C(Cn2ccnc2)=NOCc2ccccc2)cc(F)c1C#CC1CC1
InChIInChI=1S/C23H19F2N3O/c24-21-12-19(13-22(25)20(21)9-8-17-6-7-17)23(14-28-11-10-26-16-28)27-29-15-18-4-2-1-3-5-18/h1-5,10-13,16-17H,6-7,14-15H2
InChIKeyDVKCYARSYFJNTL-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.54
Rot. Bonds6

About 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine

1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine (PubChem CID 123764054) has the molecular formula C23H19F2N3O and a molecular weight of 391.42 g/mol. Its IUPAC name is 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
PubChem CID123764054
Molecular FormulaC23H19F2N3O
Molecular Weight391.42 g/mol
Exact Mass391.15
IUPAC Name1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine
SMILESFc1cc(C(Cn2ccnc2)=NOCc2ccccc2)cc(F)c1C#CC1CC1
InChIInChI=1S/C23H19F2N3O/c24-21-12-19(13-22(25)20(21)9-8-17-6-7-17)23(14-28-11-10-26-16-28)27-29-15-18-4-2-1-3-5-18/h1-5,10-13,16-17H,6-7,14-15H2
InChIKeyDVKCYARSYFJNTL-UHFFFAOYSA-N
XLogP4.54
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
The IUPAC name of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine (CID 123764054) is 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine.
What is the SMILES notation for 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
The canonical SMILES for 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine is Fc1cc(C(Cn2ccnc2)=NOCc2ccccc2)cc(F)c1C#CC1CC1.
What is the InChIKey of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
The InChIKey is DVKCYARSYFJNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N3O/c24-21-12-19(13-22(25)20(21)9-8-17-6-7-17)23(14-28-11-10-26-16-28)27-29-15-18-4-2-1-3-5-18/h1-5,10-13,16-17H,6-7,14-15H2.
What are the key properties of 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine?
1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine has a molecular weight of 391.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclopropylethynyl)-3,5-difluorophenyl]-2-imidazol-1-yl-N-phenylmethoxyethanimine is sourced from PubChem (CID 123764054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).