[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium

C22H21FNO5+ — CID 8638734

IUPAC[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)o2)c1
InChIInChI=1S/C22H20FNO5/c1-27-21(25)16-9-15(10-17(11-16)22(26)28-2)20-8-7-19(29-20)13-24-12-14-3-5-18(23)6-4-14/h3-11,24H,12-13H2,1-2H3/p+1
InChIKeyDSJXFRNYQCTZOE-UHFFFAOYSA-O
MW398.41 g/mol
LogP2.92
Rot. Bonds7

About [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium

[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium (PubChem CID 8638734) has the molecular formula C22H21FNO5+ and a molecular weight of 398.41 g/mol. Its IUPAC name is [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium
PubChem CID8638734
Molecular FormulaC22H21FNO5+
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)o2)c1
InChIInChI=1S/C22H20FNO5/c1-27-21(25)16-9-15(10-17(11-16)22(26)28-2)20-8-7-19(29-20)13-24-12-14-3-5-18(23)6-4-14/h3-11,24H,12-13H2,1-2H3/p+1
InChIKeyDSJXFRNYQCTZOE-UHFFFAOYSA-O
XLogP2.92
TPSA82.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-cyclopentylazanium
CID 8638620
dimethyl 5-(5-acetylfuran-2-yl)benzene-1,3-dicarboxylate
CID 960529
dimethyl 5-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724929
dimethyl 5-[5-[[2-(4-methoxyphenyl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333468
(2-chlorophenyl)methyl-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methyl]azanium
CID 8636553
[(2R)-2-hydroxypropyl]-[2-[[5-(4-methoxycarbonylphenyl)furan-2-yl]methylazaniumyl]ethyl]azanium
CID 8637015
dimethyl 5-[5-[[[(1S)-1-phenylethyl]amino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 8638607
dimethyl 5-[5-[[2-(1H-indol-3-yl)ethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate;hydrochloride
CID 17333476
dimethyl 5-[5-[(2-morpholin-4-ylethylamino)methyl]furan-2-yl]benzene-1,3-dicarboxylate;dihydrochloride
CID 17333473
dimethyl 5-[5-[[2-(1-methyltetrazol-5-yl)sulfanylethylamino]methyl]furan-2-yl]benzene-1,3-dicarboxylate
CID 4724920
methyl 5-(5-fluoro-2-methylphenyl)furan-2-carboxylate
CID 11310857
methyl 4-[3-(4-fluorophenyl)propyl]benzoate
CID 58531347

Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium?
The IUPAC name of [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium (CID 8638734) is [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium.
What is the SMILES notation for [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium?
The canonical SMILES for [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium is COC(=O)c1cc(C(=O)OC)cc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)o2)c1.
What is the InChIKey of [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium?
The InChIKey is DSJXFRNYQCTZOE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20FNO5/c1-27-21(25)16-9-15(10-17(11-16)22(26)28-2)20-8-7-19(29-20)13-24-12-14-3-5-18(23)6-4-14/h3-11,24H,12-13H2,1-2H3/p+1.
What are the key properties of [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium?
[5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium has a molecular weight of 398.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis(methoxycarbonyl)phenyl]furan-2-yl]methyl-[(4-fluorophenyl)methyl]azanium is sourced from PubChem (CID 8638734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).