methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate

C25H24ClFN2O5 — CID 19290987

IUPACmethyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)o2)cc1
InChIInChI=1S/C25H24ClFN2O5/c1-32-25(31)17-3-6-20(7-4-17)33-16-21-8-9-23(34-21)24(30)29-12-10-28(11-13-29)15-18-2-5-19(27)14-22(18)26/h2-9,14H,10-13,15-16H2,1H3
InChIKeyLLCBNVGSNUBTGI-UHFFFAOYSA-N
MW486.93 g/mol
LogP4.40
Rot. Bonds7

About methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate

methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate (PubChem CID 19290987) has the molecular formula C25H24ClFN2O5 and a molecular weight of 486.93 g/mol. Its IUPAC name is methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
PubChem CID19290987
Molecular FormulaC25H24ClFN2O5
Molecular Weight486.93 g/mol
Exact Mass486.14
IUPAC Namemethyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
SMILESCOC(=O)c1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)o2)cc1
InChIInChI=1S/C25H24ClFN2O5/c1-32-25(31)17-3-6-20(7-4-17)33-16-21-8-9-23(34-21)24(30)29-12-10-28(11-13-29)15-18-2-5-19(27)14-22(18)26/h2-9,14H,10-13,15-16H2,1H3
InChIKeyLLCBNVGSNUBTGI-UHFFFAOYSA-N
XLogP4.40
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.93
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate with MolForge

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Related Compounds

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
CID 19290960
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19290971
methyl 4-[[5-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]furan-2-yl]methoxy]benzoate
CID 19336047
1-[4-[[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19325489
1-[4-[[5-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]phenyl]ethanone
CID 19327415
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19329723
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19296949
[4-[5-[(4-fluorophenoxy)methyl]furan-2-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38029210
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295297

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate?
The IUPAC name of methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate (CID 19290987) is methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate.
What is the SMILES notation for methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate?
The canonical SMILES for methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate is COC(=O)c1ccc(OCc2ccc(C(=O)N3CCN(Cc4ccc(F)cc4Cl)CC3)o2)cc1.
What is the InChIKey of methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate?
The InChIKey is LLCBNVGSNUBTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClFN2O5/c1-32-25(31)17-3-6-20(7-4-17)33-16-21-8-9-23(34-21)24(30)29-12-10-28(11-13-29)15-18-2-5-19(27)14-22(18)26/h2-9,14H,10-13,15-16H2,1H3.
What are the key properties of methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate?
methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate has a molecular weight of 486.93 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate is sourced from PubChem (CID 19290987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).