2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C24H32ClNO6 — CID 123452699

IUPAC2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCONC(c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1)C(C)C
InChIInChI=1S/C24H32ClNO6/c1-13(2)20(26-31-3)15-6-4-14(5-7-15)10-17-11-16(8-9-18(17)25)24-23(30)22(29)21(28)19(12-27)32-24/h4-9,11,13,19-24,26-30H,10,12H2,1-3H3
InChIKeyUQPNNZCQFUXNKN-UHFFFAOYSA-N
MW465.97 g/mol
LogP2.29
Rot. Bonds8

About 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123452699) has the molecular formula C24H32ClNO6 and a molecular weight of 465.97 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123452699
Molecular FormulaC24H32ClNO6
Molecular Weight465.97 g/mol
Exact Mass465.19
IUPAC Name2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCONC(c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1)C(C)C
InChIInChI=1S/C24H32ClNO6/c1-13(2)20(26-31-3)15-6-4-14(5-7-15)10-17-11-16(8-9-18(17)25)24-23(30)22(29)21(28)19(12-27)32-24/h4-9,11,13,19-24,26-30H,10,12H2,1-3H3
InChIKeyUQPNNZCQFUXNKN-UHFFFAOYSA-N
XLogP2.29
TPSA111.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.97
LogP ≤ 52.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089441
2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089417
(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-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R)-propane-1,2-diol
CID 25032237
(3R,5S,6R)-2-[4-chloro-3-[[4-(3-methoxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143242989
2-[4-chloro-3-[[4-(4-methoxyiminobut-2-en-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78102485
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123776206
(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-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927188
(2R,3R,4R,5S,6R)-2-[3-[(3-bromo-4-ethoxyphenyl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134256538

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123452699) is 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CONC(c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1)C(C)C.
What is the InChIKey of 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UQPNNZCQFUXNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClNO6/c1-13(2)20(26-31-3)15-6-4-14(5-7-15)10-17-11-16(8-9-18(17)25)24-23(30)22(29)21(28)19(12-27)32-24/h4-9,11,13,19-24,26-30H,10,12H2,1-3H3.
What are the key properties of 2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 465.97 g/mol, XLogP of 2.29, 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-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123452699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).