furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium

C23H28NO5+ — CID 7872415

IUPACfuran-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium
SMILESCOc1cccc(COC[C@@H](O)C[NH+](Cc2ccco2)Cc2ccccc2O)c1
InChIInChI=1S/C23H27NO5/c1-27-21-8-4-6-18(12-21)16-28-17-20(25)14-24(15-22-9-5-11-29-22)13-19-7-2-3-10-23(19)26/h2-12,20,25-26H,13-17H2,1H3/p+1/t20-/m0/s1
InChIKeyHZWXLMBCCIPKQM-FQEVSTJZSA-O
MW398.48 g/mol
LogP2.16
Rot. Bonds11

About furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium

furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium (PubChem CID 7872415) has the molecular formula C23H28NO5+ and a molecular weight of 398.48 g/mol. Its IUPAC name is furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium.

Molecular Properties

Compound Namefuran-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium
PubChem CID7872415
Molecular FormulaC23H28NO5+
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namefuran-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium
SMILESCOc1cccc(COC[C@@H](O)C[NH+](Cc2ccco2)Cc2ccccc2O)c1
InChIInChI=1S/C23H27NO5/c1-27-21-8-4-6-18(12-21)16-28-17-20(25)14-24(15-22-9-5-11-29-22)13-19-7-2-3-10-23(19)26/h2-12,20,25-26H,13-17H2,1H3/p+1/t20-/m0/s1
InChIKeyHZWXLMBCCIPKQM-FQEVSTJZSA-O
XLogP2.16
TPSA76.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium with MolForge

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Related Compounds

1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135
1-(2-aminophenyl)-2-[(3-methoxyphenyl)methoxy]ethanol
CID 62268099
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 99730490
1-(furan-2-ylmethoxy)-3-[(3-methoxyphenyl)methyl-propylamino]propan-2-ol
CID 24714073
1-(furan-2-ylmethoxy)-3-[2-methoxyethyl-[(3-methoxyphenyl)methyl]amino]propan-2-ol
CID 24713597
1-[(3-methoxyphenyl)methoxy]-3-[methyl-[(2-methylphenyl)methyl]amino]propan-2-ol
CID 78782772
1-(cyclopropylamino)-3-[(3-methoxyphenyl)methoxy]propan-2-ol
CID 43090645
2-[4-[2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]piperazin-1-yl]phenol
CID 78782848
1-(furan-2-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 117246144
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
2-[[[(2R)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]-(furan-2-ylmethyl)amino]methyl]phenol
CID 7872390
1-(2,2-difluoroethoxymethyl)-3-methoxybenzene
CID 88878889

Frequently Asked Questions

What is the IUPAC name of furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium?
The IUPAC name of furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium (CID 7872415) is furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium.
What is the SMILES notation for furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium?
The canonical SMILES for furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium is COc1cccc(COC[C@@H](O)C[NH+](Cc2ccco2)Cc2ccccc2O)c1.
What is the InChIKey of furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium?
The InChIKey is HZWXLMBCCIPKQM-FQEVSTJZSA-O. The full InChI is InChI=1S/C23H27NO5/c1-27-21-8-4-6-18(12-21)16-28-17-20(25)14-24(15-22-9-5-11-29-22)13-19-7-2-3-10-23(19)26/h2-12,20,25-26H,13-17H2,1H3/p+1/t20-/m0/s1.
What are the key properties of furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium?
furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium has a molecular weight of 398.48 g/mol, XLogP of 2.16, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-ylmethyl-[(2S)-2-hydroxy-3-[(3-methoxyphenyl)methoxy]propyl]-[(2-hydroxyphenyl)methyl]azanium is sourced from PubChem (CID 7872415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).