[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium

C25H29FNO4+ — CID 2127391

IUPAC[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium
SMILESCOc1ccc(C(OC[C@@H](O)C[NH2+]Cc2ccccc2F)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28FNO4/c1-29-22-11-7-18(8-12-22)25(19-9-13-23(30-2)14-10-19)31-17-21(28)16-27-15-20-5-3-4-6-24(20)26/h3-14,21,25,27-28H,15-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyZFTDVXNPRFPKNW-NRFANRHFSA-O
MW426.51 g/mol
LogP3.07
Rot. Bonds11

About [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium

[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium (PubChem CID 2127391) has the molecular formula C25H29FNO4+ and a molecular weight of 426.51 g/mol. Its IUPAC name is [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium
PubChem CID2127391
Molecular FormulaC25H29FNO4+
Molecular Weight426.51 g/mol
Exact Mass426.21
IUPAC Name[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium
SMILESCOc1ccc(C(OC[C@@H](O)C[NH2+]Cc2ccccc2F)c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H28FNO4/c1-29-22-11-7-18(8-12-22)25(19-9-13-23(30-2)14-10-19)31-17-21(28)16-27-15-20-5-3-4-6-24(20)26/h3-14,21,25,27-28H,15-17H2,1-2H3/p+1/t21-/m0/s1
InChIKeyZFTDVXNPRFPKNW-NRFANRHFSA-O
XLogP3.07
TPSA64.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2S)-butan-2-yl]azanium
CID 7998782
[(3R)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propyl]-[(2-fluorophenyl)methyl]azanium
CID 7707372
2-(2-fluorophenyl)-1-(4-methoxyphenyl)ethanol
CID 15650401
2-[(2-fluorophenyl)methoxy]-1-(4-methoxyphenyl)ethanamine
CID 63932424
1-(2-fluorophenyl)-3-(4-methoxyphenyl)propan-2-ol
CID 61373072
1-[bis(4-methoxyphenyl)methoxy]-3-[2-(dimethylamino)ethylamino]propan-2-ol
CID 4851497
1-fluoro-2-[(4-methoxyphenyl)methyl]benzene
CID 57312860
(2R)-1-[benzyl(2-methoxyethyl)amino]-3-[bis(4-methoxyphenyl)methoxy]propan-2-ol
CID 25413639
[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-propan-2-ylazanium
CID 6922817
2-[(4-methoxyphenyl)-phenylmethoxy]ethanol
CID 54566814
1-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 112796264
(2S)-1-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-[(R)-(4-methylphenyl)-phenylmethoxy]propan-2-ol
CID 26486553

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium?
The IUPAC name of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium (CID 2127391) is [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium.
What is the SMILES notation for [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium?
The canonical SMILES for [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium is COc1ccc(C(OC[C@@H](O)C[NH2+]Cc2ccccc2F)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium?
The InChIKey is ZFTDVXNPRFPKNW-NRFANRHFSA-O. The full InChI is InChI=1S/C25H28FNO4/c1-29-22-11-7-18(8-12-22)25(19-9-13-23(30-2)14-10-19)31-17-21(28)16-27-15-20-5-3-4-6-24(20)26/h3-14,21,25,27-28H,15-17H2,1-2H3/p+1/t21-/m0/s1.
What are the key properties of [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium?
[(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium has a molecular weight of 426.51 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[bis(4-methoxyphenyl)methoxy]-2-hydroxypropyl]-[(2-fluorophenyl)methyl]azanium is sourced from PubChem (CID 2127391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).