2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

C30H41FN2O4 — CID 22263854

IUPAC2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C30H41FN2O4/c1-5-7-10-24(6-2)20-37-30(35)27-11-8-9-12-28(27)36-21-29(34)33-18-22(3)32(17-23(33)4)19-25-13-15-26(31)16-14-25/h8-9,11-16,22-24H,5-7,10,17-21H2,1-4H3
InChIKeyBMBGVPVYFCDLEH-UHFFFAOYSA-N
MW512.67 g/mol
LogP5.70
Rot. Bonds12

About 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate

2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 22263854) has the molecular formula C30H41FN2O4 and a molecular weight of 512.67 g/mol. Its IUPAC name is 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
PubChem CID22263854
Molecular FormulaC30H41FN2O4
Molecular Weight512.67 g/mol
Exact Mass512.31
IUPAC Name2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate
SMILESCCCCC(CC)COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C
InChIInChI=1S/C30H41FN2O4/c1-5-7-10-24(6-2)20-37-30(35)27-11-8-9-12-28(27)36-21-29(34)33-18-22(3)32(17-23(33)4)19-25-13-15-26(31)16-14-25/h8-9,11-16,22-24H,5-7,10,17-21H2,1-4H3
InChIKeyBMBGVPVYFCDLEH-UHFFFAOYSA-N
XLogP5.70
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.67
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate (CID 22263854) is 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is CCCCC(CC)COC(=O)c1ccccc1OCC(=O)N1CC(C)N(Cc2ccc(F)cc2)CC1C.
What is the InChIKey of 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is BMBGVPVYFCDLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN2O4/c1-5-7-10-24(6-2)20-37-30(35)27-11-8-9-12-28(27)36-21-29(34)33-18-22(3)32(17-23(33)4)19-25-13-15-26(31)16-14-25/h8-9,11-16,22-24H,5-7,10,17-21H2,1-4H3.
What are the key properties of 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate?
2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 512.67 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[2-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 22263854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).