2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C25H32ClNO6 — CID 78089417

IUPAC2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(=NOC(C)C)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C25H32ClNO6/c1-4-20(27-33-14(2)3)16-7-5-15(6-8-16)11-18-12-17(9-10-19(18)26)25-24(31)23(30)22(29)21(13-28)32-25/h5-10,12,14,21-25,28-31H,4,11,13H2,1-3H3
InChIKeyXYYFGOVRUIBGBC-UHFFFAOYSA-N
MW477.99 g/mol
LogP2.98
Rot. Bonds8

About 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78089417) has the molecular formula C25H32ClNO6 and a molecular weight of 477.99 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78089417
Molecular FormulaC25H32ClNO6
Molecular Weight477.99 g/mol
Exact Mass477.19
IUPAC Name2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(=NOC(C)C)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C25H32ClNO6/c1-4-20(27-33-14(2)3)16-7-5-15(6-8-16)11-18-12-17(9-10-19(18)26)25-24(31)23(30)22(29)21(13-28)32-25/h5-10,12,14,21-25,28-31H,4,11,13H2,1-3H3
InChIKeyXYYFGOVRUIBGBC-UHFFFAOYSA-N
XLogP2.98
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

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-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123776206
2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123452699
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(C-methyl-N-phenoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123885216
2-[4-chloro-3-[[4-(4-methoxyiminobut-2-en-2-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78102485
(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-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;pentan-3-ol
CID 158595051
(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-[(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-[(2R)-2-hydroxy-3-propan-2-yloxypropoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927188
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78089417) is 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(=NOC(C)C)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XYYFGOVRUIBGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO6/c1-4-20(27-33-14(2)3)16-7-5-15(6-8-16)11-18-12-17(9-10-19(18)26)25-24(31)23(30)22(29)21(13-28)32-25/h5-10,12,14,21-25,28-31H,4,11,13H2,1-3H3.
What are the key properties of 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 477.99 g/mol, XLogP of 2.98, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-(C-ethyl-N-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78089417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).