2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate

C44H50Br2N2O5 — CID 159742935

IUPAC2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(Br)cc3)[nH]2)cc1.CCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrN2O.C22H25BrO4/c1-2-3-4-5-6-15-26-20-13-9-17(10-14-20)21-16-24-22(25-21)18-7-11-19(23)12-8-18;1-2-3-4-5-6-15-26-20-13-9-17(10-14-20)21(24)16-27-22(25)18-7-11-19(23)12-8-18/h7-14,16H,2-6,15H2,1H3,(H,24,25);7-14H,2-6,15-16H2,1H3
InChIKeyNCRLFMLBBBARKO-UHFFFAOYSA-N
MW846.70 g/mol
LogP12.69
Rot. Bonds20

About 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate

2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate (PubChem CID 159742935) has the molecular formula C44H50Br2N2O5 and a molecular weight of 846.70 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate
PubChem CID159742935
Molecular FormulaC44H50Br2N2O5
Molecular Weight846.70 g/mol
Exact Mass844.21
IUPAC Name2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(Br)cc3)[nH]2)cc1.CCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H25BrN2O.C22H25BrO4/c1-2-3-4-5-6-15-26-20-13-9-17(10-14-20)21-16-24-22(25-21)18-7-11-19(23)12-8-18;1-2-3-4-5-6-15-26-20-13-9-17(10-14-20)21(24)16-27-22(25)18-7-11-19(23)12-8-18/h7-14,16H,2-6,15H2,1H3,(H,24,25);7-14H,2-6,15-16H2,1H3
InChIKeyNCRLFMLBBBARKO-UHFFFAOYSA-N
XLogP12.69
TPSA90.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.70
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
amino 3-[4-[5-(4-heptoxyphenyl)-1H-imidazol-2-yl]phenyl]-2-methylpropanoate
CID 122447227
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
5-(4-bromophenyl)-2-(4-ethoxyphenyl)-1H-imidazole
CID 174408682
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
octadecyl 4-bromobenzoate
CID 543643
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[2-(4-nonoxyphenyl)-2-oxoethyl] 2-[2-[2-(4-nonoxyphenyl)-2-oxoethoxy]carbonylphenyl]benzoate
CID 3104665
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-(4-acetamidophenyl)-2-oxoethyl] 4-butoxybenzoate
CID 8863260

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate (CID 159742935) is 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate is CCCCCCCOc1ccc(-c2cnc(-c3ccc(Br)cc3)[nH]2)cc1.CCCCCCCOc1ccc(C(=O)COC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
The InChIKey is NCRLFMLBBBARKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O.C22H25BrO4/c1-2-3-4-5-6-15-26-20-13-9-17(10-14-20)21-16-24-22(25-21)18-7-11-19(23)12-8-18;1-2-3-4-5-6-15-26-20-13-9-17(10-14-20)21(24)16-27-22(25)18-7-11-19(23)12-8-18/h7-14,16H,2-6,15H2,1H3,(H,24,25);7-14H,2-6,15-16H2,1H3.
What are the key properties of 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate?
2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate has a molecular weight of 846.70 g/mol, XLogP of 12.69, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(4-heptoxyphenyl)-1H-imidazole;[2-(4-heptoxyphenyl)-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 159742935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).