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

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

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (PubChem CID 149207707) has the molecular formula C40H38F3N3O7 and a molecular weight of 729.75 g/mol. Its IUPAC name is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

Molecular Properties

Compound Name	4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
PubChem CID	149207707
Molecular Formula	C40H38F3N3O7
Molecular Weight	729.75 g/mol
Exact Mass	729.27
IUPAC Name	4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one
SMILES	Cc1cc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc(C(F)(F)F)c1
InChI	InChI=1S/C40H38F3N3O7/c1-25-17-30(19-31(18-25)40(41,42)43)39-45-37(28-8-10-33-35(20-28)52-23-50-33)38(29-9-11-34-36(21-29)53-24-51-34)46(39)22-26-4-6-27(7-5-26)32(47)3-2-13-48-15-16-49-14-12-44/h4-11,17-21H,2-3,12-16,22-24,44H2,1H3
InChIKey	XFYJCBAMPHVVNV-UHFFFAOYSA-N
XLogP	7.67
TPSA	116.29 Å²
H-Bond Donors	1
H-Bond Acceptors	10
Rotatable Bonds	15
Heavy Atoms	53
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.75
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The IUPAC name of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one (CID 149207707) is 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one.

What is the SMILES notation for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The canonical SMILES for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is Cc1cc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)n2Cc2ccc(C(=O)CCCOCCOCCN)cc2)cc(C(F)(F)F)c1.

What is the InChIKey of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

The InChIKey is XFYJCBAMPHVVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N3O7/c1-25-17-30(19-31(18-25)40(41,42)43)39-45-37(28-8-10-33-35(20-28)52-23-50-33)38(29-9-11-34-36(21-29)53-24-51-34)46(39)22-26-4-6-27(7-5-26)32(47)3-2-13-48-15-16-49-14-12-44/h4-11,17-21H,2-3,12-16,22-24,44H2,1H3.

What are the key properties of 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one?

4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one has a molecular weight of 729.75 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-aminoethoxy)ethoxy]-1-[4-[[4,5-bis(1,3-benzodioxol-5-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenyl]butan-1-one is sourced from PubChem (CID 149207707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).