2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol

C22H27ClO5 — CID 123355287

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3(OC)CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-3-27-19-7-4-15(5-8-19)10-16-11-17(6-9-21(16)23)22(26-2)13-18(25)12-20(14-24)28-22/h4-9,11,18,20,24-25H,3,10,12-14H2,1-2H3
InChIKeyJNBBFHQOWISHDA-UHFFFAOYSA-N
MW406.91 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol (PubChem CID 123355287) has the molecular formula C22H27ClO5 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
PubChem CID123355287
Molecular FormulaC22H27ClO5
Molecular Weight406.91 g/mol
Exact Mass406.15
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3(OC)CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C22H27ClO5/c1-3-27-19-7-4-15(5-8-19)10-16-11-17(6-9-21(16)23)22(26-2)13-18(25)12-20(14-24)28-22/h4-9,11,18,20,24-25H,3,10,12-14H2,1-2H3
InChIKeyJNBBFHQOWISHDA-UHFFFAOYSA-N
XLogP3.66
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
(2R)-2-[4-chloro-3-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
CID 144812962
2-[4-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 144801648
(2R)-2-[4-chloro-3-[(2,3-difluoro-4-methoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol;ethane
CID 144812914
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
CID 126963547
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-prop-2-enoxyoxan-2-yl]methanol
CID 126752223
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144726733
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane-3,4,5-triol
CID 67891768
2-[4-bromo-3-(phenoxymethyl)phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 135244751
6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-2,3,4,5-tetrol
CID 126752020
(2R,3S,4R,6R)-6-[4-chloro-3-[[4-[(1-ethylcyclobutyl)methoxy]phenyl]methyl]phenyl]-2-(hydroxymethyl)-6-methoxyoxane-3,4-diol
CID 66584508

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol (CID 123355287) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol is CCOc1ccc(Cc2cc(C3(OC)CC(O)CC(CO)O3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
The InChIKey is JNBBFHQOWISHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClO5/c1-3-27-19-7-4-15(5-8-19)10-16-11-17(6-9-21(16)23)22(26-2)13-18(25)12-20(14-24)28-22/h4-9,11,18,20,24-25H,3,10,12-14H2,1-2H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol has a molecular weight of 406.91 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol is sourced from PubChem (CID 123355287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).