2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole

C31H42F2N2O — CID 57171702

IUPAC2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(-c2ccc(C(C)CCCC(CC)c3ncc[nH]3)cc2)c(F)c1F
InChIInChI=1S/C31H42F2N2O/c1-4-6-7-8-9-10-22-36-28-19-18-27(29(32)30(28)33)26-16-14-25(15-17-26)23(3)12-11-13-24(5-2)31-34-20-21-35-31/h14-21,23-24H,4-13,22H2,1-3H3,(H,34,35)
InChIKeyGKIGXQHHCWIKKE-UHFFFAOYSA-N
MW496.69 g/mol
LogP9.56
Rot. Bonds16

About 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole

2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole (PubChem CID 57171702) has the molecular formula C31H42F2N2O and a molecular weight of 496.69 g/mol. Its IUPAC name is 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole.

Molecular Properties

Compound Name2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole
PubChem CID57171702
Molecular FormulaC31H42F2N2O
Molecular Weight496.69 g/mol
Exact Mass496.33
IUPAC Name2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole
SMILESCCCCCCCCOc1ccc(-c2ccc(C(C)CCCC(CC)c3ncc[nH]3)cc2)c(F)c1F
InChIInChI=1S/C31H42F2N2O/c1-4-6-7-8-9-10-22-36-28-19-18-27(29(32)30(28)33)26-16-14-25(15-17-26)23(3)12-11-13-24(5-2)31-34-20-21-35-31/h14-21,23-24H,4-13,22H2,1-3H3,(H,34,35)
InChIKeyGKIGXQHHCWIKKE-UHFFFAOYSA-N
XLogP9.56
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.69
LogP ≤ 59.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole?
The IUPAC name of 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole (CID 57171702) is 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole.
What is the SMILES notation for 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole?
The canonical SMILES for 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole is CCCCCCCCOc1ccc(-c2ccc(C(C)CCCC(CC)c3ncc[nH]3)cc2)c(F)c1F.
What is the InChIKey of 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole?
The InChIKey is GKIGXQHHCWIKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F2N2O/c1-4-6-7-8-9-10-22-36-28-19-18-27(29(32)30(28)33)26-16-14-25(15-17-26)23(3)12-11-13-24(5-2)31-34-20-21-35-31/h14-21,23-24H,4-13,22H2,1-3H3,(H,34,35).
What are the key properties of 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole?
2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole has a molecular weight of 496.69 g/mol, XLogP of 9.56, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-(2,3-difluoro-4-octoxyphenyl)phenyl]octan-3-yl]-1H-imidazole is sourced from PubChem (CID 57171702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).