2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

C23H31ClO4 — CID 143981727

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
SMILESCC.CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO4.C2H6/c1-2-25-18-6-3-14(4-7-18)9-16-10-15(5-8-20(16)22)21-12-17(24)11-19(13-23)26-21;1-2/h3-8,10,17,19,21,23-24H,2,9,11-13H2,1H3;1-2H3
InChIKeyAVZRFAJMZBWRNV-UHFFFAOYSA-N
MW406.95 g/mol
LogP4.93
Rot. Bonds6

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

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (PubChem CID 143981727) has the molecular formula C23H31ClO4 and a molecular weight of 406.95 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
PubChem CID143981727
Molecular FormulaC23H31ClO4
Molecular Weight406.95 g/mol
Exact Mass406.19
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
SMILESCC.CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C21H25ClO4.C2H6/c1-2-25-18-6-3-14(4-7-18)9-16-10-15(5-8-20(16)22)21-12-17(24)11-19(13-23)26-21;1-2/h3-8,10,17,19,21,23-24H,2,9,11-13H2,1H3;1-2H3
InChIKeyAVZRFAJMZBWRNV-UHFFFAOYSA-N
XLogP4.93
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.95
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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-propyloxan-4-ol;ethane
CID 143959113
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
(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
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
acetylene;(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxan-4-ol
CID 145480632
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
2-[4-chloro-3-[[4-[(E)-3-cyclopropylprop-2-enoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134485104

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (CID 143981727) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is CC.CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
The InChIKey is AVZRFAJMZBWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClO4.C2H6/c1-2-25-18-6-3-14(4-7-18)9-16-10-15(5-8-20(16)22)21-12-17(24)11-19(13-23)26-21;1-2/h3-8,10,17,19,21,23-24H,2,9,11-13H2,1H3;1-2H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane has a molecular weight of 406.95 g/mol, XLogP of 4.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is sourced from PubChem (CID 143981727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).