3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

About 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine

3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (PubChem CID 70838291) has the molecular formula C42H58F4N4O4 and a molecular weight of 758.94 g/mol. Its IUPAC name is 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name	3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
PubChem CID	70838291
Molecular Formula	C42H58F4N4O4
Molecular Weight	758.94 g/mol
Exact Mass	758.44
IUPAC Name	3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine
SMILES	CCCCOc1cc(Oc2ccc(F)c(C(F)(F)F)c2)ccc1-c1nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc2n1CCCC
InChI	InChI=1S/C42H58F4N4O4/c1-7-13-23-50-37-28-33(51-25-15-21-48(9-3)10-4)30-39(53-26-16-22-49(11-5)12-6)40(37)47-41(50)34-19-17-32(29-38(34)52-24-14-8-2)54-31-18-20-36(43)35(27-31)42(44,45)46/h17-20,27-30H,7-16,21-26H2,1-6H3
InChIKey	SLJMXCHTXJJDTN-UHFFFAOYSA-N
XLogP	10.85
TPSA	61.22 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	24
Heavy Atoms	54
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.94
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The IUPAC name of 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine (CID 70838291) is 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine.

What is the SMILES notation for 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The canonical SMILES for 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is CCCCOc1cc(Oc2ccc(F)c(C(F)(F)F)c2)ccc1-c1nc2c(OCCCN(CC)CC)cc(OCCCN(CC)CC)cc2n1CCCC.

What is the InChIKey of 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

The InChIKey is SLJMXCHTXJJDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58F4N4O4/c1-7-13-23-50-37-28-33(51-25-15-21-48(9-3)10-4)30-39(53-26-16-22-49(11-5)12-6)40(37)47-41(50)34-19-17-32(29-38(34)52-24-14-8-2)54-31-18-20-36(43)35(27-31)42(44,45)46/h17-20,27-30H,7-16,21-26H2,1-6H3.

What are the key properties of 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine?

3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine has a molecular weight of 758.94 g/mol, XLogP of 10.85, 24 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-butoxy-4-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-3-butyl-7-[3-(diethylamino)propoxy]benzimidazol-5-yl]oxy-N,N-diethylpropan-1-amine is sourced from PubChem (CID 70838291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).