3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane

C34H43ClO5 — CID 144637098

IUPAC3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane
SMILESCC.CCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)C4CCC4(CC(O)CO)O3)ccc2Cl)cc1
InChIInChI=1S/C32H37ClO5.C2H6/c1-2-36-27-11-8-22(9-12-27)16-25-17-24(10-13-29(25)33)30-18-31(37-21-23-6-4-3-5-7-23)28-14-15-32(28,38-30)19-26(35)20-34;1-2/h3-13,17,26,28,30-31,34-35H,2,14-16,18-21H2,1H3;1-2H3
InChIKeyCNQJTKBZLHMZPO-UHFFFAOYSA-N
MW567.17 g/mol
LogP7.29
Rot. Bonds11

About 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane

3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane (PubChem CID 144637098) has the molecular formula C34H43ClO5 and a molecular weight of 567.17 g/mol. Its IUPAC name is 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane.

Molecular Properties

Compound Name3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane
PubChem CID144637098
Molecular FormulaC34H43ClO5
Molecular Weight567.17 g/mol
Exact Mass566.28
IUPAC Name3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane
SMILESCC.CCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)C4CCC4(CC(O)CO)O3)ccc2Cl)cc1
InChIInChI=1S/C32H37ClO5.C2H6/c1-2-36-27-11-8-22(9-12-27)16-25-17-24(10-13-29(25)33)30-18-31(37-21-23-6-4-3-5-7-23)28-14-15-32(28,38-30)19-26(35)20-34;1-2/h3-13,17,26,28,30-31,34-35H,2,14-16,18-21H2,1H3;1-2H3
InChIKeyCNQJTKBZLHMZPO-UHFFFAOYSA-N
XLogP7.29
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.17
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 123548400
(8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-7,8-bis(phenylmethoxy)-1,4-dioxaspiro[2.5]octane
CID 144747134
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methylidene-3,4-bis(phenylmethoxy)oxane
CID 144747197
(1R,3S,4R,5S,6R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-methoxy-4,5-bis(phenylmethoxy)-2-oxabicyclo[4.2.0]octane
CID 141431951
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724
(3S,6R)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2,2-bis(hydroxymethyl)oxane-3,4-diol
CID 138538410
[(2S,3R,4S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,4-bis(phenylmethoxy)-3,4-dihydro-2H-pyran-6-yl]methanol
CID 141431949
1-chloro-4-[(3E,5R)-2,2-difluoro-5-phenylmethoxy-3-(phenylmethoxymethylidene)cyclohexyl]-2-[(4-ethoxyphenyl)methyl]benzene
CID 126714878
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 123655223
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane?
The IUPAC name of 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane (CID 144637098) is 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane.
What is the SMILES notation for 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane?
The canonical SMILES for 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane is CC.CCOc1ccc(Cc2cc(C3CC(OCc4ccccc4)C4CCC4(CC(O)CO)O3)ccc2Cl)cc1.
What is the InChIKey of 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane?
The InChIKey is CNQJTKBZLHMZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37ClO5.C2H6/c1-2-36-27-11-8-22(9-12-27)16-25-17-24(10-13-29(25)33)30-18-31(37-21-23-6-4-3-5-7-23)28-14-15-32(28,38-30)19-26(35)20-34;1-2/h3-13,17,26,28,30-31,34-35H,2,14-16,18-21H2,1H3;1-2H3.
What are the key properties of 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane?
3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane has a molecular weight of 567.17 g/mol, XLogP of 7.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-phenylmethoxy-2-oxabicyclo[4.2.0]octan-1-yl]propane-1,2-diol;ethane is sourced from PubChem (CID 144637098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).