4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

C39H41F2N3O6 — CID 158315753

IUPAC4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
SMILESCOc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc(OC)c1OC
InChIInChI=1S/C39H41F2N3O6/c1-46-34-23-30(24-35(47-2)38(34)48-3)39-43-36(28-10-14-31(40)15-11-28)37(29-12-16-32(41)17-13-29)44(39)25-26-6-8-27(9-7-26)33(45)5-4-19-49-21-22-50-20-18-42/h6-17,23-24H,4-5,18-22,25,42H2,1-3H3
InChIKeyNGPIRZMNIBVIKR-UHFFFAOYSA-N
MW685.77 g/mol
LogP7.19
Rot. Bonds18

About 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 158315753) has the molecular formula C39H41F2N3O6 and a molecular weight of 685.77 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
PubChem CID158315753
Molecular FormulaC39H41F2N3O6
Molecular Weight685.77 g/mol
Exact Mass685.30
IUPAC Name4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one
SMILESCOc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc(OC)c1OC
InChIInChI=1S/C39H41F2N3O6/c1-46-34-23-30(24-35(47-2)38(34)48-3)39-43-36(28-10-14-31(40)15-11-28)37(29-12-16-32(41)17-13-29)44(39)25-26-6-8-27(9-7-26)33(45)5-4-19-49-21-22-50-20-18-42/h6-17,23-24H,4-5,18-22,25,42H2,1-3H3
InChIKeyNGPIRZMNIBVIKR-UHFFFAOYSA-N
XLogP7.19
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.77
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1-benzyl-2-(p-tolyl)-1H-imidazol-4-yl)(3,4,5-trimethoxyphenyl)methanone
CID 56671844
[5-[4-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 71625643
(1-benzyl-4-phenyl-1H-imidazol-2-yl)(3,4,5-trimethoxyphenyl)methanone
CID 71718001
(4-fluorophenyl)-[4-[2-(4-hydroxy-3,5-dimethoxyphenyl)-4-phenyl-1H-imidazol-5-yl]phenyl]methanone
CID 2175437
N-[5-[[4-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
CID 90645056
N-[4-[4-[[1-(2-ethoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]-2-(4-fluorophenyl)butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 15410385
N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 44214910
N-[2-(4-fluorophenyl)-4-[4-[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 44214911
N-[4,5-bis[(4-methoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
CID 90681306
N-[4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-yl]-3,4,5-trimethoxybenzamide
CID 90681307
3,5-dimethoxy-N-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)ethyl]-1-methylimidazol-2-yl]-4-[(3,4,5-trimethoxyphenyl)methoxy]benzamide
CID 168269836
3,4,5-trimethoxy-N-[4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoacetyl]-1-methylimidazol-2-yl]benzamide
CID 168274146

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?
The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one (CID 158315753) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one.
What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?
The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is COc1cc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(F)cc3)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?
The InChIKey is NGPIRZMNIBVIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F2N3O6/c1-46-34-23-30(24-35(47-2)38(34)48-3)39-43-36(28-10-14-31(40)15-11-28)37(29-12-16-32(41)17-13-29)44(39)25-26-6-8-27(9-7-26)33(45)5-4-19-49-21-22-50-20-18-42/h6-17,23-24H,4-5,18-22,25,42H2,1-3H3.
What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one?
4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 685.77 g/mol, XLogP of 7.19, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(4-fluorophenyl)-2-(3,4,5-trimethoxyphenyl)imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 158315753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).