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

C23H28ClNO6 — CID 78089441

IUPAC2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(=NOC)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C23H28ClNO6/c1-3-18(25-30-2)14-6-4-13(5-7-14)10-16-11-15(8-9-17(16)24)23-22(29)21(28)20(27)19(12-26)31-23/h4-9,11,19-23,26-29H,3,10,12H2,1-2H3
InChIKeyGJMZHXPNTSKAFF-UHFFFAOYSA-N
MW449.93 g/mol
LogP2.21
Rot. Bonds7

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

2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 78089441) has the molecular formula C23H28ClNO6 and a molecular weight of 449.93 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID78089441
Molecular FormulaC23H28ClNO6
Molecular Weight449.93 g/mol
Exact Mass449.16
IUPAC Name2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC(=NOC)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C23H28ClNO6/c1-3-18(25-30-2)14-6-4-13(5-7-14)10-16-11-15(8-9-17(16)24)23-22(29)21(28)20(27)19(12-26)31-23/h4-9,11,19-23,26-29H,3,10,12H2,1-2H3
InChIKeyGJMZHXPNTSKAFF-UHFFFAOYSA-N
XLogP2.21
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.93
LogP ≤ 52.21
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-propan-2-yloxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78089417
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-(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-(C-methyl-N-phenoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123885216
2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123452699
(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-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(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,6R)-2-[4-chloro-3-[[4-(3-methoxyprop-1-ynyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143242989
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-[[4-(N-methoxy-C-methylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123259118
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(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

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 78089441) is 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC(=NOC)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GJMZHXPNTSKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO6/c1-3-18(25-30-2)14-6-4-13(5-7-14)10-16-11-15(8-9-17(16)24)23-22(29)21(28)20(27)19(12-26)31-23/h4-9,11,19-23,26-29H,3,10,12H2,1-2H3.
What are the key properties of 2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-(C-ethyl-N-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.93 g/mol, XLogP of 2.21, 7 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-methoxycarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 78089441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).