3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride

C25H31ClFN3O3 — CID 45259629

IUPAC3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl
InChIInChI=1S/C25H30FN3O3.ClH/c1-30-24-11-10-19(17-25(24)31-2)22-18-20(32-27-22)7-5-6-12-28-13-15-29(16-14-28)23-9-4-3-8-21(23)26;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3;1H
InChIKeyDVLJHMYUPNFSMQ-UHFFFAOYSA-N
MW475.99 g/mol
LogP5.06
Rot. Bonds9

About 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride

3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride (PubChem CID 45259629) has the molecular formula C25H31ClFN3O3 and a molecular weight of 475.99 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
PubChem CID45259629
Molecular FormulaC25H31ClFN3O3
Molecular Weight475.99 g/mol
Exact Mass475.20
IUPAC Name3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride
SMILESCOc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl
InChIInChI=1S/C25H30FN3O3.ClH/c1-30-24-11-10-19(17-25(24)31-2)22-18-20(32-27-22)7-5-6-12-28-13-15-29(16-14-28)23-9-4-3-8-21(23)26;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3;1H
InChIKeyDVLJHMYUPNFSMQ-UHFFFAOYSA-N
XLogP5.06
TPSA50.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.99
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride (CID 45259629) is 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride is COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4F)CC3)on2)cc1OC.Cl.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
The InChIKey is DVLJHMYUPNFSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3.ClH/c1-30-24-11-10-19(17-25(24)31-2)22-18-20(32-27-22)7-5-6-12-28-13-15-29(16-14-28)23-9-4-3-8-21(23)26;/h3-4,8-11,17-18H,5-7,12-16H2,1-2H3;1H.
What are the key properties of 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride?
3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride has a molecular weight of 475.99 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-5-[4-[4-(2-fluorophenyl)piperazin-1-yl]butyl]-1,2-oxazole;hydrochloride is sourced from PubChem (CID 45259629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).