butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate

C22H23F2N3O2 — CID 67214941

IUPACbutyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESCCCCOC(=O)NCCc1ncc(-c2ccc(-c3cccc(F)c3F)cc2)[nH]1
InChIInChI=1S/C22H23F2N3O2/c1-2-3-13-29-22(28)25-12-11-20-26-14-19(27-20)16-9-7-15(8-10-16)17-5-4-6-18(23)21(17)24/h4-10,14H,2-3,11-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyZDKYTBSIKZFXQG-UHFFFAOYSA-N
MW399.44 g/mol
LogP5.09
Rot. Bonds8

About butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate

butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 67214941) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID67214941
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Namebutyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESCCCCOC(=O)NCCc1ncc(-c2ccc(-c3cccc(F)c3F)cc2)[nH]1
InChIInChI=1S/C22H23F2N3O2/c1-2-3-13-29-22(28)25-12-11-20-26-14-19(27-20)16-9-7-15(8-10-16)17-5-4-6-18(23)21(17)24/h4-10,14H,2-3,11-13H2,1H3,(H,25,28)(H,26,27)
InChIKeyZDKYTBSIKZFXQG-UHFFFAOYSA-N
XLogP5.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.44
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate (CID 67214941) is butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate is CCCCOC(=O)NCCc1ncc(-c2ccc(-c3cccc(F)c3F)cc2)[nH]1.
What is the InChIKey of butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is ZDKYTBSIKZFXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c1-2-3-13-29-22(28)25-12-11-20-26-14-19(27-20)16-9-7-15(8-10-16)17-5-4-6-18(23)21(17)24/h4-10,14H,2-3,11-13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 399.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[5-[4-(2,3-difluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 67214941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).