4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol

About 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol

4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol (PubChem CID 134387717) has the molecular formula C27H26ClF2NO3 and a molecular weight of 485.96 g/mol. Its IUPAC name is 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol.

Molecular Properties

Compound Name	4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol
PubChem CID	134387717
Molecular Formula	C27H26ClF2NO3
Molecular Weight	485.96 g/mol
Exact Mass	485.16
IUPAC Name	4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol
SMILES	Cc1cc(OCCCCO)c(F)cc1-c1cc(COc2cc3c(cn2)[C@@H]2C[C@@H]2C3)c(F)cc1Cl
InChI	InChI=1S/C27H26ClF2NO3/c1-15-6-26(33-5-3-2-4-32)25(30)11-19(15)21-9-18(24(29)12-23(21)28)14-34-27-10-17-7-16-8-20(16)22(17)13-31-27/h6,9-13,16,20,32H,2-5,7-8,14H2,1H3/t16-,20+/m0/s1
InChIKey	OGOYMJIIAIJAEU-OXJNMPFZSA-N
XLogP	6.38
TPSA	51.58 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.96
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol?

The IUPAC name of 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol (CID 134387717) is 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol.

What is the SMILES notation for 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol?

The canonical SMILES for 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol is Cc1cc(OCCCCO)c(F)cc1-c1cc(COc2cc3c(cn2)[C@@H]2C[C@@H]2C3)c(F)cc1Cl.

What is the InChIKey of 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol?

The InChIKey is OGOYMJIIAIJAEU-OXJNMPFZSA-N. The full InChI is InChI=1S/C27H26ClF2NO3/c1-15-6-26(33-5-3-2-4-32)25(30)11-19(15)21-9-18(24(29)12-23(21)28)14-34-27-10-17-7-16-8-20(16)22(17)13-31-27/h6,9-13,16,20,32H,2-5,7-8,14H2,1H3/t16-,20+/m0/s1.

What are the key properties of 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol?

4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol has a molecular weight of 485.96 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-[[(2R,4R)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2-chloro-4-fluorophenyl]-2-fluoro-5-methylphenoxy]butan-1-ol is sourced from PubChem (CID 134387717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).