2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde

C20H25NO7 — CID 163969867

IUPAC2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde
SMILESO=Cc1cccc(OCCOCCNCCOc2cccc(CO)c2O)c1O
InChIInChI=1S/C20H25NO7/c22-13-15-3-1-5-17(19(15)24)27-10-8-21-7-9-26-11-12-28-18-6-2-4-16(14-23)20(18)25/h1-6,14,21-22,24-25H,7-13H2
InChIKeySPBPZSBFVGRYHZ-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.47
Rot. Bonds13

About 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde

2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde (PubChem CID 163969867) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde
PubChem CID163969867
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde
SMILESO=Cc1cccc(OCCOCCNCCOc2cccc(CO)c2O)c1O
InChIInChI=1S/C20H25NO7/c22-13-15-3-1-5-17(19(15)24)27-10-8-21-7-9-26-11-12-28-18-6-2-4-16(14-23)20(18)25/h1-6,14,21-22,24-25H,7-13H2
InChIKeySPBPZSBFVGRYHZ-UHFFFAOYSA-N
XLogP1.47
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]benzaldehyde
CID 15933584
2-[2-[2-[2-[2-[[2-hydroxy-3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]methylideneamino]ethylamino]ethylamino]ethylamino]ethyliminomethyl]-6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenol
CID 135475453
3-[3-[3-(2,3-dihydroxyphenoxy)propylamino]propoxy]benzene-1,2-diol
CID 14815710
2-[2-[2-(2-benzylphenoxy)ethylamino]ethoxy]ethanol
CID 2231870
2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[2-[2-(2-formylphenoxy)ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]benzaldehyde
CID 11389108
2-[2-[[2-[2-[2-[[2-(2-hydroxyethoxy)phenyl]methylamino]ethoxy]ethoxy]ethylamino]methyl]phenoxy]ethanol
CID 102444898
2-hydroxy-3-[(4-methylphenyl)methoxy]benzaldehyde
CID 143713243
2-hydroxy-3-methoxybenzaldehyde
CID 8991
2-(2,3-diformylphenoxy)-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]acetamide
CID 178004235
copper;bis(2-hydroxy-3-methoxybenzaldehyde)
CID 50897387
2-hydroxy-3-methoxybenzaldehyde;methane
CID 165075137
methyl 2-hydroxy-3-[2-[2-[2-(2-hydroxy-3-methoxycarbonylphenoxy)ethoxy]ethoxy]ethoxy]benzoate
CID 100926239

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde?
The IUPAC name of 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde (CID 163969867) is 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde.
What is the SMILES notation for 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde?
The canonical SMILES for 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde is O=Cc1cccc(OCCOCCNCCOc2cccc(CO)c2O)c1O.
What is the InChIKey of 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde?
The InChIKey is SPBPZSBFVGRYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO7/c22-13-15-3-1-5-17(19(15)24)27-10-8-21-7-9-26-11-12-28-18-6-2-4-16(14-23)20(18)25/h1-6,14,21-22,24-25H,7-13H2.
What are the key properties of 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde?
2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde has a molecular weight of 391.42 g/mol, XLogP of 1.47, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(hydroxymethyl)phenoxy]ethylamino]ethoxy]ethoxy]benzaldehyde is sourced from PubChem (CID 163969867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).