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

C22H23ClFN3O2 — CID 10180122

IUPACbutyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESCCCCOC(=O)NCCc1ncc(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)[nH]1
InChIInChI=1S/C22H23ClFN3O2/c1-2-3-12-29-22(28)25-11-10-21-26-14-20(27-21)16-6-4-15(5-7-16)17-8-9-19(24)18(23)13-17/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyCGIVIJLRZKTLEZ-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.61
Rot. Bonds8

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

butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 10180122) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID10180122
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Namebutyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESCCCCOC(=O)NCCc1ncc(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)[nH]1
InChIInChI=1S/C22H23ClFN3O2/c1-2-3-12-29-22(28)25-11-10-21-26-14-20(27-21)16-6-4-15(5-7-16)17-8-9-19(24)18(23)13-17/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyCGIVIJLRZKTLEZ-UHFFFAOYSA-N
XLogP5.61
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.61
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-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate (CID 10180122) is butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate is CCCCOC(=O)NCCc1ncc(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)[nH]1.
What is the InChIKey of butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is CGIVIJLRZKTLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-2-3-12-29-22(28)25-11-10-21-26-14-20(27-21)16-6-4-15(5-7-16)17-8-9-19(24)18(23)13-17/h4-9,13-14H,2-3,10-12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate?
butyl N-[2-[5-[4-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 415.90 g/mol, XLogP of 5.61, 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-(3-chloro-4-fluorophenyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 10180122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).