[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite

C20H23FN2O4 — CID 145415559

IUPAC[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
SMILESCOc1ccc(NC2CCN(C(=O)COc3ccc(COF)cc3)C2)cc1
InChIInChI=1S/C20H23FN2O4/c1-25-18-8-4-16(5-9-18)22-17-10-11-23(12-17)20(24)14-26-19-6-2-15(3-7-19)13-27-21/h2-9,17,22H,10-14H2,1H3
InChIKeySPXWHTABXUWPLB-UHFFFAOYSA-N
MW374.41 g/mol
LogP3.19
Rot. Bonds8

About [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite

[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite (PubChem CID 145415559) has the molecular formula C20H23FN2O4 and a molecular weight of 374.41 g/mol. Its IUPAC name is [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite.

Molecular Properties

Compound Name[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
PubChem CID145415559
Molecular FormulaC20H23FN2O4
Molecular Weight374.41 g/mol
Exact Mass374.16
IUPAC Name[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite
SMILESCOc1ccc(NC2CCN(C(=O)COc3ccc(COF)cc3)C2)cc1
InChIInChI=1S/C20H23FN2O4/c1-25-18-8-4-16(5-9-18)22-17-10-11-23(12-17)20(24)14-26-19-6-2-15(3-7-19)13-27-21/h2-9,17,22H,10-14H2,1H3
InChIKeySPXWHTABXUWPLB-UHFFFAOYSA-N
XLogP3.19
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(hydroxymethyl)phenoxy]-1-[3-[4-(2,2,2-trifluoroethyl)anilino]pyrrolidin-1-yl]ethanone
CID 145415459
1-(3-anilinopyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 56503572
1-(3-anilinopyrrolidin-1-yl)-2-(4-propan-2-ylphenoxy)ethanone
CID 56504074
1-[(3S)-3-(4-fluoroanilino)piperidin-1-yl]-2-phenoxyethanone
CID 42147628
2-(4-chlorophenoxy)-1-[(3S)-3-(methylamino)pyrrolidin-1-yl]ethanone
CID 130320248
1-[(3S)-3-(4-methoxyanilino)piperidin-1-yl]-2-phenylsulfanylethanone
CID 42101235
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
1-[4-[2-(4-methoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 48867817
3-(4-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 62535020
1-[4-(4-methylanilino)piperidin-1-yl]-2-phenoxyethanone
CID 3973578
2-(4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119559642
[3-(4-methoxyanilino)piperidin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanone
CID 45204907

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite?
The IUPAC name of [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite (CID 145415559) is [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite.
What is the SMILES notation for [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite?
The canonical SMILES for [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite is COc1ccc(NC2CCN(C(=O)COc3ccc(COF)cc3)C2)cc1.
What is the InChIKey of [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite?
The InChIKey is SPXWHTABXUWPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4/c1-25-18-8-4-16(5-9-18)22-17-10-11-23(12-17)20(24)14-26-19-6-2-15(3-7-19)13-27-21/h2-9,17,22H,10-14H2,1H3.
What are the key properties of [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite?
[4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite has a molecular weight of 374.41 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-(4-methoxyanilino)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]methyl hypofluorite is sourced from PubChem (CID 145415559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).