2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol

C22H27NO5 — CID 142997343

IUPAC2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol
SMILESCOc1ccc(C/C=C/Nc2cccc(OC3CC(O)CC(CO)O3)c2)cc1
InChIInChI=1S/C22H27NO5/c1-26-19-9-7-16(8-10-19)4-3-11-23-17-5-2-6-20(12-17)27-22-14-18(25)13-21(15-24)28-22/h2-3,5-12,18,21-25H,4,13-15H2,1H3/b11-3+
InChIKeyCJMGYBFTNZJTRN-QDEBKDIKSA-N
MW385.46 g/mol
LogP3.10
Rot. Bonds8

About 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol

2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol (PubChem CID 142997343) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol
PubChem CID142997343
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol
SMILESCOc1ccc(C/C=C/Nc2cccc(OC3CC(O)CC(CO)O3)c2)cc1
InChIInChI=1S/C22H27NO5/c1-26-19-9-7-16(8-10-19)4-3-11-23-17-5-2-6-20(12-17)27-22-14-18(25)13-21(15-24)28-22/h2-3,5-12,18,21-25H,4,13-15H2,1H3/b11-3+
InChIKeyCJMGYBFTNZJTRN-QDEBKDIKSA-N
XLogP3.10
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol with MolForge

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Related Compounds

N-[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-[4-[[3-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]carbamoyl]phenyl]benzamide
CID 144641341
(2S)-2-amino-3-[4-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanal
CID 162737111
hydroxy-[[4-hydroxy-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxan-2-yl]methoxy]-oxoazanium
CID 123853344
(3S)-2-(hydroxymethyl)-6-[2-[(4-methoxyphenyl)methyl]phenoxy]oxane-3,4-diol
CID 170396579
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
2-amino-2-[4-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 153389306
2-amino-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetaldehyde;(4S)-2-(hydroxymethyl)-6-(methylamino)oxan-4-ol;methanol
CID 167448191
(2S,3R,4S,6S)-2-[3-fluoro-5-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]phenoxy]-6-(hydroxymethyl)oxane-3,4-diol
CID 68986264
methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
CID 143917045
(2S,4S,6S)-2-[[hydroxy-(4-methoxyphenyl)methoxy]methyl]-6-(hydroxymethyl)oxan-4-ol
CID 167261885
1-methoxy-4-[4-(4-methoxyphenyl)but-2-enyl]benzene
CID 54485845
2-amino-N-[(4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[4-[(2S,4S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide;methanol
CID 167448196

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol?
The IUPAC name of 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol (CID 142997343) is 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol.
What is the SMILES notation for 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol?
The canonical SMILES for 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol is COc1ccc(C/C=C/Nc2cccc(OC3CC(O)CC(CO)O3)c2)cc1.
What is the InChIKey of 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol?
The InChIKey is CJMGYBFTNZJTRN-QDEBKDIKSA-N. The full InChI is InChI=1S/C22H27NO5/c1-26-19-9-7-16(8-10-19)4-3-11-23-17-5-2-6-20(12-17)27-22-14-18(25)13-21(15-24)28-22/h2-3,5-12,18,21-25H,4,13-15H2,1H3/b11-3+.
What are the key properties of 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol?
2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol has a molecular weight of 385.46 g/mol, XLogP of 3.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-[3-[[(E)-3-(4-methoxyphenyl)prop-1-enyl]amino]phenoxy]oxan-4-ol is sourced from PubChem (CID 142997343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).