1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium

C23H23FNO4+ — CID 7248527

IUPAC1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
SMILESCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO4/c1-26-22-10-17(4-8-20(22)27-14-16-2-6-19(24)7-3-16)12-25-13-18-5-9-21-23(11-18)29-15-28-21/h2-11,25H,12-15H2,1H3/p+1
InChIKeyXBNKRNXMMDIXQJ-UHFFFAOYSA-O
MW396.44 g/mol
LogP3.41
Rot. Bonds8

About 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium

1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium (PubChem CID 7248527) has the molecular formula C23H23FNO4+ and a molecular weight of 396.44 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
PubChem CID7248527
Molecular FormulaC23H23FNO4+
Molecular Weight396.44 g/mol
Exact Mass396.16
IUPAC Name1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
SMILESCOc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H22FNO4/c1-26-22-10-17(4-8-20(22)27-14-16-2-6-19(24)7-3-16)12-25-13-18-5-9-21-23(11-18)29-15-28-21/h2-11,25H,12-15H2,1H3/p+1
InChIKeyXBNKRNXMMDIXQJ-UHFFFAOYSA-O
XLogP3.41
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
1,3-benzodioxol-5-ylmethyl-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]azanium
CID 7458480
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(furan-2-ylmethyl)azanium
CID 7458263
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 7458309
1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride
CID 44664744
[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 16774045
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-fluorophenyl)propan-1-amine
CID 127051482
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
1-fluoro-4-[(2-methoxyphenoxy)methyl]benzene
CID 957472
5-[(3,4-dimethoxyphenyl)methylsulfinylmethyl]-1,3-benzodioxole
CID 10711770
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl-(pyridin-4-ylmethyl)azanium
CID 7228193

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium (CID 7248527) is 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium is COc1cc(C[NH2+]Cc2ccc3c(c2)OCO3)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium?
The InChIKey is XBNKRNXMMDIXQJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FNO4/c1-26-22-10-17(4-8-20(22)27-14-16-2-6-19(24)7-3-16)12-25-13-18-5-9-21-23(11-18)29-15-28-21/h2-11,25H,12-15H2,1H3/p+1.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium?
1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium has a molecular weight of 396.44 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium is sourced from PubChem (CID 7248527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).