2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C22H26ClNO5 — CID 129162638

IUPAC2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCO/N=C/COc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C22H26ClNO5/c1-27-24-8-9-28-19-5-2-15(3-6-19)10-17-11-16(4-7-21(17)23)22-13-18(26)12-20(14-25)29-22/h2-8,11,18,20,22,25-26H,9-10,12-14H2,1H3/b24-8+
InChIKeyDHZBOFYLHOYAON-KTZMUZOWSA-N
MW419.91 g/mol
LogP3.52
Rot. Bonds8

About 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 129162638) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID129162638
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCO/N=C/COc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C22H26ClNO5/c1-27-24-8-9-28-19-5-2-15(3-6-19)10-17-11-16(4-7-21(17)23)22-13-18(26)12-20(14-25)29-22/h2-8,11,18,20,22,25-26H,9-10,12-14H2,1H3/b24-8+
InChIKeyDHZBOFYLHOYAON-KTZMUZOWSA-N
XLogP3.52
TPSA80.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol with MolForge

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Related Compounds

2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
(2R,4R,6S)-2-[4-chloro-3-[[4-(1,3,5-triazin-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143726162
2-[4-chloro-3-[[4-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118
2-[4-chloro-3-[[4-[1-(methoxymethyl)cyclopentyl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424294
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
2-[4-chloro-3-[[4-[2-[2-(4-methylpiperazin-1-yl)ethoxy]ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143768214
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 129162638) is 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is CO/N=C/COc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is DHZBOFYLHOYAON-KTZMUZOWSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-27-24-8-9-28-19-5-2-15(3-6-19)10-17-11-16(4-7-21(17)23)22-13-18(26)12-20(14-25)29-22/h2-8,11,18,20,22,25-26H,9-10,12-14H2,1H3/b24-8+.
What are the key properties of 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 419.91 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 129162638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).