6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one

C21H20F2N2O4 — CID 58329010

IUPAC6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(OCCC(=O)N3CCN(c4ccc(F)c(F)c4)CC3)cc2O1
InChIInChI=1S/C21H20F2N2O4/c22-17-4-2-15(12-18(17)23)24-6-8-25(9-7-24)20(26)5-10-28-16-3-1-14-11-21(27)29-19(14)13-16/h1-4,12-13H,5-11H2
InChIKeyCQPYKHHGEOWMLI-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.54
Rot. Bonds5

About 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one

6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one (PubChem CID 58329010) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one
PubChem CID58329010
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one
SMILESO=C1Cc2ccc(OCCC(=O)N3CCN(c4ccc(F)c(F)c4)CC3)cc2O1
InChIInChI=1S/C21H20F2N2O4/c22-17-4-2-15(12-18(17)23)24-6-8-25(9-7-24)20(26)5-10-28-16-3-1-14-11-21(27)29-19(14)13-16/h1-4,12-13H,5-11H2
InChIKeyCQPYKHHGEOWMLI-UHFFFAOYSA-N
XLogP2.54
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one with MolForge

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Related Compounds

2-[4-(3-fluoro-4-methoxyphenyl)piperazin-1-yl]-2-oxo-N-(2-oxo-3H-1-benzofuran-6-yl)acetamide
CID 58350844
3-(4-methoxyphenoxy)-1-[4-(3-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 8001578
1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 2423189
3-(4-hydroxyphenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 4741202
2-[2-(4-fluorophenoxy)ethyl-methylamino]-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 55431470
4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
CID 4740871
6-[4-[4-(4-chlorophenyl)piperazin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 55970935
1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 113075303
4-[4-[3-(4-bromo-3-methylphenoxy)propanoyl]piperazin-1-yl]-2-methylbenzaldehyde
CID 4742157
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[2-(4-methoxyphenoxy)ethyl-methylamino]ethanone
CID 78795589
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 4781236

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one?
The IUPAC name of 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one (CID 58329010) is 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one.
What is the SMILES notation for 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one?
The canonical SMILES for 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one is O=C1Cc2ccc(OCCC(=O)N3CCN(c4ccc(F)c(F)c4)CC3)cc2O1.
What is the InChIKey of 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one?
The InChIKey is CQPYKHHGEOWMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c22-17-4-2-15(12-18(17)23)24-6-8-25(9-7-24)20(26)5-10-28-16-3-1-14-11-21(27)29-19(14)13-16/h1-4,12-13H,5-11H2.
What are the key properties of 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one?
6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one has a molecular weight of 402.40 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-3-oxopropoxy]-3H-1-benzofuran-2-one is sourced from PubChem (CID 58329010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).