5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one

C23H25NO6 — CID 19874576

IUPAC5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one
SMILESCC(Cc1ccc(OCc2cc(=O)c(O)co2)cc1)NCC(O)c1ccc(O)cc1
InChIInChI=1S/C23H25NO6/c1-15(24-12-22(27)17-4-6-18(25)7-5-17)10-16-2-8-19(9-3-16)29-13-20-11-21(26)23(28)14-30-20/h2-9,11,14-15,22,24-25,27-28H,10,12-13H2,1H3
InChIKeyWZDAGBMFCSVOAQ-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.88
Rot. Bonds9

About 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one

5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one (PubChem CID 19874576) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one
PubChem CID19874576
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one
SMILESCC(Cc1ccc(OCc2cc(=O)c(O)co2)cc1)NCC(O)c1ccc(O)cc1
InChIInChI=1S/C23H25NO6/c1-15(24-12-22(27)17-4-6-18(25)7-5-17)10-16-2-8-19(9-3-16)29-13-20-11-21(26)23(28)14-30-20/h2-9,11,14-15,22,24-25,27-28H,10,12-13H2,1H3
InChIKeyWZDAGBMFCSVOAQ-UHFFFAOYSA-N
XLogP2.88
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]-1,2-oxazol-3-one
CID 19874477
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
[2-hydroxy-5-[(1S)-1-hydroxy-2-[[(2R)-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenyl] carbamate
CID 67530908
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
methyl 5-[[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]phenoxy]methyl]furan-2-carboxylate
CID 19874519
methyl 2-[4-[(2R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]propyl]phenoxy]acetate
CID 154281922
2-[4-[2-[[2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]amino]propyl]phenoxy]butanamide
CID 67933250
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethyl]phenol
CID 10195165
(1R)-2-[[(2R)-1-[4-(1-hydroxyethoxy)phenyl]propan-2-yl]amino]-1-phenylethanol
CID 154335865
4-[(3R)-3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol
CID 54511815
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one (CID 19874576) is 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one is CC(Cc1ccc(OCc2cc(=O)c(O)co2)cc1)NCC(O)c1ccc(O)cc1.
What is the InChIKey of 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one?
The InChIKey is WZDAGBMFCSVOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15(24-12-22(27)17-4-6-18(25)7-5-17)10-16-2-8-19(9-3-16)29-13-20-11-21(26)23(28)14-30-20/h2-9,11,14-15,22,24-25,27-28H,10,12-13H2,1H3.
What are the key properties of 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one?
5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one has a molecular weight of 411.45 g/mol, XLogP of 2.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[4-[2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]propyl]phenoxy]methyl]pyran-4-one is sourced from PubChem (CID 19874576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).