methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate

C24H26BrClFN3O2 — CID 145165878

IUPACmethyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate
SMILESCOC(=O)NCCCCCCCc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChIInChI=1S/C24H26BrClFN3O2/c1-32-24(31)28-12-6-4-2-3-5-7-16-13-18(9-11-20(16)26)23-29-15-22(30-23)17-8-10-19(25)21(27)14-17/h8-11,13-15H,2-7,12H2,1H3,(H,28,31)(H,29,30)
InChIKeyJJKDBWSTDORFDI-UHFFFAOYSA-N
MW522.85 g/mol
LogP7.15
Rot. Bonds10

About methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate

methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate (PubChem CID 145165878) has the molecular formula C24H26BrClFN3O2 and a molecular weight of 522.85 g/mol. Its IUPAC name is methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate.

Molecular Properties

Compound Namemethyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate
PubChem CID145165878
Molecular FormulaC24H26BrClFN3O2
Molecular Weight522.85 g/mol
Exact Mass521.09
IUPAC Namemethyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate
SMILESCOC(=O)NCCCCCCCc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl
InChIInChI=1S/C24H26BrClFN3O2/c1-32-24(31)28-12-6-4-2-3-5-7-16-13-18(9-11-20(16)26)23-29-15-22(30-23)17-8-10-19(25)21(27)14-17/h8-11,13-15H,2-7,12H2,1H3,(H,28,31)(H,29,30)
InChIKeyJJKDBWSTDORFDI-UHFFFAOYSA-N
XLogP7.15
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.85
LogP ≤ 57.15
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 methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate?
The IUPAC name of methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate (CID 145165878) is methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate.
What is the SMILES notation for methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate?
The canonical SMILES for methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate is COC(=O)NCCCCCCCc1cc(-c2ncc(-c3ccc(Br)c(F)c3)[nH]2)ccc1Cl.
What is the InChIKey of methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate?
The InChIKey is JJKDBWSTDORFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClFN3O2/c1-32-24(31)28-12-6-4-2-3-5-7-16-13-18(9-11-20(16)26)23-29-15-22(30-23)17-8-10-19(25)21(27)14-17/h8-11,13-15H,2-7,12H2,1H3,(H,28,31)(H,29,30).
What are the key properties of methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate?
methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate has a molecular weight of 522.85 g/mol, XLogP of 7.15, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[7-[5-[5-(4-bromo-3-fluorophenyl)-1H-imidazol-2-yl]-2-chlorophenyl]heptyl]carbamate is sourced from PubChem (CID 145165878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).