1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride

C23H23ClFNO4 — CID 44664744

IUPAC1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride
SMILESCOc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1F.[Cl-]
InChIInChI=1S/C23H22FNO4.ClH/c1-26-21-8-4-6-17(23(21)27-14-18-5-2-3-7-19(18)24)13-25-12-16-9-10-20-22(11-16)29-15-28-20;/h2-11,25H,12-15H2,1H3;1H
InChIKeyKZSRVBHIEMFISO-UHFFFAOYSA-N
MW431.89 g/mol
LogP0.41
Rot. Bonds8

About 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride

1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride (PubChem CID 44664744) has the molecular formula C23H23ClFNO4 and a molecular weight of 431.89 g/mol. Its IUPAC name is 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride.

Molecular Properties

Compound Name1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride
PubChem CID44664744
Molecular FormulaC23H23ClFNO4
Molecular Weight431.89 g/mol
Exact Mass431.13
IUPAC Name1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride
SMILESCOc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1F.[Cl-]
InChIInChI=1S/C23H22FNO4.ClH/c1-26-21-8-4-6-17(23(21)27-14-18-5-2-3-7-19(18)24)13-25-12-16-9-10-20-22(11-16)29-15-28-20;/h2-11,25H,12-15H2,1H3;1H
InChIKeyKZSRVBHIEMFISO-UHFFFAOYSA-N
XLogP0.41
TPSA53.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.89
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(4-methylphenyl)methyl]azanium
CID 8635366
1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
1,3-benzodioxol-5-ylmethyl-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium
CID 7248527
1,3-benzodioxol-5-ylmethyl-[(5-chloro-2-methoxyphenyl)methyl]azanium
CID 7458309
(3,4-dimethoxyphenyl)methyl-[(2-fluorophenyl)methyl]azanium
CID 7452788
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 2987070
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
CID 20987842
[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-[(1S)-1-phenylethyl]azanium
CID 7135735
N-[(E)-[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-methylmethanamine
CID 110339244
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 22680932
(NE)-N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 42302807
[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl-(2-morpholin-4-ium-4-ylethyl)azanium dichloride
CID 44666038

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride?
The IUPAC name of 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride (CID 44664744) is 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride.
What is the SMILES notation for 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride?
The canonical SMILES for 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride is COc1cccc(C[NH2+]Cc2ccc3c(c2)OCO3)c1OCc1ccccc1F.[Cl-].
What is the InChIKey of 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride?
The InChIKey is KZSRVBHIEMFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO4.ClH/c1-26-21-8-4-6-17(23(21)27-14-18-5-2-3-7-19(18)24)13-25-12-16-9-10-20-22(11-16)29-15-28-20;/h2-11,25H,12-15H2,1H3;1H.
What are the key properties of 1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride?
1,3-benzodioxol-5-ylmethyl-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride has a molecular weight of 431.89 g/mol, XLogP of 0.41, 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-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]azanium chloride is sourced from PubChem (CID 44664744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).