1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol

C21H27NO5 — CID 87950408

IUPAC1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
SMILESC/C(=N\OCC(C)(C)O)c1cccc(OCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C21H27NO5/c1-15(22-27-14-21(2,3)25)17-5-4-6-20(10-17)26-13-16-7-8-18(11-23)19(9-16)12-24/h4-10,23-25H,11-14H2,1-3H3/b22-15+
InChIKeyHQTUUNVWTXUWDC-PXLXIMEGSA-N
MW373.45 g/mol
LogP2.76
Rot. Bonds9

About 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol

1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol (PubChem CID 87950408) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
PubChem CID87950408
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol
SMILESC/C(=N\OCC(C)(C)O)c1cccc(OCc2ccc(CO)c(CO)c2)c1
InChIInChI=1S/C21H27NO5/c1-15(22-27-14-21(2,3)25)17-5-4-6-20(10-17)26-13-16-7-8-18(11-23)19(9-16)12-24/h4-10,23-25H,11-14H2,1-3H3/b22-15+
InChIKeyHQTUUNVWTXUWDC-PXLXIMEGSA-N
XLogP2.76
TPSA91.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethylocta-4,6-dien-3-ol
CID 57058058
(Z)-7-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-3-ethyloct-6-en-4-yn-3-ol
CID 87435429
[4-[[3-[(E)-6-ethyloct-2-en-2-yl]phenoxy]methyl]-2-(hydroxymethyl)phenyl]methanol
CID 141024330
1-[3-(2,2-dimethylpropoxy)phenyl]-N-methoxyethanimine
CID 72592560
4-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]-1-cyclopropylhex-3-en-1-ol
CID 54148992
2-[4-[(3-acetylphenoxy)methyl]phenyl]acetic acid
CID 105344808
2-(hydroxymethyl)-4-[[3-(6-hydroxy-6-methylheptan-2-yl)phenoxy]methyl]phenol
CID 23439703
1-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
CID 150433580
ethyl 2-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]oct-4-enoate
CID 141024320
1-[3-[[4-(dimethylamino)phenyl]methoxy]phenyl]ethanone
CID 39205554
(E)-1-(3-tert-butylphenyl)-N-ethoxyethanimine
CID 20782602

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol?
The IUPAC name of 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol (CID 87950408) is 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol.
What is the SMILES notation for 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol?
The canonical SMILES for 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol is C/C(=N\OCC(C)(C)O)c1cccc(OCc2ccc(CO)c(CO)c2)c1.
What is the InChIKey of 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol?
The InChIKey is HQTUUNVWTXUWDC-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27NO5/c1-15(22-27-14-21(2,3)25)17-5-4-6-20(10-17)26-13-16-7-8-18(11-23)19(9-16)12-24/h4-10,23-25H,11-14H2,1-3H3/b22-15+.
What are the key properties of 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol?
1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol has a molecular weight of 373.45 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1-[3-[[3,4-bis(hydroxymethyl)phenyl]methoxy]phenyl]ethylideneamino]oxy-2-methylpropan-2-ol is sourced from PubChem (CID 87950408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).