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

C25H35ClO6 — CID 142285564

IUPAC2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol
SMILESCCO.CCOc1ccc(C(OCC)c2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO5.C2H6O/c1-3-27-18-8-5-15(6-9-18)23(28-4-2)20-11-16(7-10-21(20)24)22-13-17(26)12-19(14-25)29-22;1-2-3/h5-11,17,19,22-23,25-26H,3-4,12-14H2,1-2H3;3H,2H2,1H3
InChIKeyQXHTWWMVRMWEDA-UHFFFAOYSA-N
MW467.00 g/mol
LogP4.44
Rot. Bonds8

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

2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol (PubChem CID 142285564) has the molecular formula C25H35ClO6 and a molecular weight of 467.00 g/mol. Its IUPAC name is 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol.

Molecular Properties

Compound Name2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol
PubChem CID142285564
Molecular FormulaC25H35ClO6
Molecular Weight467.00 g/mol
Exact Mass466.21
IUPAC Name2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol
SMILESCCO.CCOc1ccc(C(OCC)c2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1
InChIInChI=1S/C23H29ClO5.C2H6O/c1-3-27-18-8-5-15(6-9-18)23(28-4-2)20-11-16(7-10-21(20)24)22-13-17(26)12-19(14-25)29-22;1-2-3/h5-11,17,19,22-23,25-26H,3-4,12-14H2,1-2H3;3H,2H2,1H3
InChIKeyQXHTWWMVRMWEDA-UHFFFAOYSA-N
XLogP4.44
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.00
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol;ethane
CID 143959113
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485
2-[4-chloro-3-(3-ethylcyclopentyl)oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143172068
2-[4-chloro-3-[[4-[(2E)-2-methoxyiminoethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 129162638
2-[4-chloro-3-[[4-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118
(2R,4R,6S)-2-[4-chloro-3-[[4-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968370
2-[4-chloro-3-[(1S,3R)-3-methoxycyclopentyl]oxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 143172081
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol?
The IUPAC name of 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol (CID 142285564) is 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol.
What is the SMILES notation for 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol?
The canonical SMILES for 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol is CCO.CCOc1ccc(C(OCC)c2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol?
The InChIKey is QXHTWWMVRMWEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClO5.C2H6O/c1-3-27-18-8-5-15(6-9-18)23(28-4-2)20-11-16(7-10-21(20)24)22-13-17(26)12-19(14-25)29-22;1-2-3/h5-11,17,19,22-23,25-26H,3-4,12-14H2,1-2H3;3H,2H2,1H3.
What are the key properties of 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol?
2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol has a molecular weight of 467.00 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[ethoxy-(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethanol is sourced from PubChem (CID 142285564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).