2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H26ClNO6 — CID 123941936

IUPAC2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[H]/N=C/CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H26ClNO6/c23-17-7-4-14(22-21(28)20(27)19(26)18(12-25)30-22)11-15(17)10-13-2-5-16(6-3-13)29-9-1-8-24/h2-8,11,18-22,24-28H,1,9-10,12H2/b24-8+
InChIKeyVWXREASZHBLUBF-KTZMUZOWSA-N
MW435.90 g/mol
LogP1.86
Rot. Bonds8

About 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123941936) has the molecular formula C22H26ClNO6 and a molecular weight of 435.90 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123941936
Molecular FormulaC22H26ClNO6
Molecular Weight435.90 g/mol
Exact Mass435.14
IUPAC Name2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[H]/N=C/CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H26ClNO6/c23-17-7-4-14(22-21(28)20(27)19(26)18(12-25)30-22)11-15(17)10-13-2-5-16(6-3-13)29-9-1-8-24/h2-8,11,18-22,24-28H,1,9-10,12H2/b24-8+
InChIKeyVWXREASZHBLUBF-KTZMUZOWSA-N
XLogP1.86
TPSA123.23 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.90
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
2-[4-chloro-3-[[4-[2-(oxetan-3-yl)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 72671973
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(1R,2R)-2-hydroxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 15953794
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,3-oxazol-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11955527
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-hydroxyoxolan-3-yl)oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143419850

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123941936) is 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is [H]/N=C/CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VWXREASZHBLUBF-KTZMUZOWSA-N. The full InChI is InChI=1S/C22H26ClNO6/c23-17-7-4-14(22-21(28)20(27)19(26)18(12-25)30-22)11-15(17)10-13-2-5-16(6-3-13)29-9-1-8-24/h2-8,11,18-22,24-28H,1,9-10,12H2/b24-8+.
What are the key properties of 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 435.90 g/mol, XLogP of 1.86, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-(3-iminopropoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123941936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).