8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

About 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene

8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (PubChem CID 144825717) has the molecular formula C27H26ClF2NO2 and a molecular weight of 469.96 g/mol. Its IUPAC name is 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

Molecular Properties

Compound Name	8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
PubChem CID	144825717
Molecular Formula	C27H26ClF2NO2
Molecular Weight	469.96 g/mol
Exact Mass	469.16
IUPAC Name	8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene
SMILES	CCCCOc1cc(C)c(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2Cl)cc1F
InChI	InChI=1S/C27H26ClF2NO2/c1-3-4-5-32-26-6-15(2)19(11-25(26)30)21-9-18(24(29)12-23(21)28)14-33-27-10-17-7-16-8-20(16)22(17)13-31-27/h6,9-13,16,20H,3-5,7-8,14H2,1-2H3
InChIKey	WWBQMUVGZJRFQC-UHFFFAOYSA-N
XLogP	7.41
TPSA	31.35 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.96
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The IUPAC name of 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene (CID 144825717) is 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene.

What is the SMILES notation for 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The canonical SMILES for 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is CCCCOc1cc(C)c(-c2cc(COc3cc4c(cn3)C3CC3C4)c(F)cc2Cl)cc1F.

What is the InChIKey of 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

The InChIKey is WWBQMUVGZJRFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2NO2/c1-3-4-5-32-26-6-15(2)19(11-25(26)30)21-9-18(24(29)12-23(21)28)14-33-27-10-17-7-16-8-20(16)22(17)13-31-27/h6,9-13,16,20H,3-5,7-8,14H2,1-2H3.

What are the key properties of 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene?

8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene has a molecular weight of 469.96 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[5-(4-butoxy-5-fluoro-2-methylphenyl)-4-chloro-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene is sourced from PubChem (CID 144825717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).