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

C22H27ClO6 — CID 175393047

IUPAC2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(CC3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO6/c1-2-28-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)23)11-18-20(25)22(27)21(26)19(12-24)29-18/h3-8,10,18-22,24-27H,2,9,11-12H2,1H3
InChIKeyUUZALMJDWOCLPW-UHFFFAOYSA-N
MW422.91 g/mol
LogP1.71
Rot. Bonds7

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

2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 175393047) has the molecular formula C22H27ClO6 and a molecular weight of 422.91 g/mol. Its IUPAC name is 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID175393047
Molecular FormulaC22H27ClO6
Molecular Weight422.91 g/mol
Exact Mass422.15
IUPAC Name2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(Cc2cc(CC3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO6/c1-2-28-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)23)11-18-20(25)22(27)21(26)19(12-24)29-18/h3-8,10,18-22,24-27H,2,9,11-12H2,1H3
InChIKeyUUZALMJDWOCLPW-UHFFFAOYSA-N
XLogP1.71
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-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

(3R,4R,5S)-2-[[5-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163705361
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(methoxymethyl)oxane-3,4,5-triol
CID 123557155
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-(18F)fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 71491052
(2S,3R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 89087702
(3R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 134256527
(2S,3R,4R,5S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(iodomethyl)oxane-3,4,5-triol
CID 58436540
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-3-hydroxy-2-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90086962
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640

Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 175393047) is 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(Cc2cc(CC3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UUZALMJDWOCLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO6/c1-2-28-16-6-3-13(4-7-16)9-15-10-14(5-8-17(15)23)11-18-20(25)22(27)21(26)19(12-24)29-18/h3-8,10,18-22,24-27H,2,9,11-12H2,1H3.
What are the key properties of 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 422.91 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 175393047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).