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

C27H28ClNO6 — CID 123776206

IUPAC2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCON=C(c1ccccc1)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C27H28ClNO6/c1-34-29-23(17-5-3-2-4-6-17)18-9-7-16(8-10-18)13-20-14-19(11-12-21(20)28)27-26(33)25(32)24(31)22(15-30)35-27/h2-12,14,22,24-27,30-33H,13,15H2,1H3
InChIKeyVUSTWHPUOVCECB-UHFFFAOYSA-N
MW497.98 g/mol
LogP2.84
Rot. Bonds7

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

2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 123776206) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID123776206
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Name2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCON=C(c1ccccc1)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C27H28ClNO6/c1-34-29-23(17-5-3-2-4-6-17)18-9-7-16(8-10-18)13-20-14-19(11-12-21(20)28)27-26(33)25(32)24(31)22(15-30)35-27/h2-12,14,22,24-27,30-33H,13,15H2,1H3
InChIKeyVUSTWHPUOVCECB-UHFFFAOYSA-N
XLogP2.84
TPSA111.74 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 52.84
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
(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
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-(4-methoxybenzenecarboximidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89304864
(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-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,2S)-2-methoxycyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71206755
2-[4-chloro-3-[[4-[1-(methoxyamino)-2-methylpropyl]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123452699

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 123776206) is 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CON=C(c1ccccc1)c1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VUSTWHPUOVCECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-34-29-23(17-5-3-2-4-6-17)18-9-7-16(8-10-18)13-20-14-19(11-12-21(20)28)27-26(33)25(32)24(31)22(15-30)35-27/h2-12,14,22,24-27,30-33H,13,15H2,1H3.
What are the key properties of 2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[4-chloro-3-[[4-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 497.98 g/mol, XLogP of 2.84, 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-(N-methoxy-C-phenylcarbonimidoyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 123776206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).