3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol

C25H31ClO6 — CID 123548400

IUPAC3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESCCOc1ccc(Cc2cc(C3OC4(CC(O)CO)CCC4C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C25H31ClO6/c1-2-31-19-6-3-15(4-7-19)11-17-12-16(5-8-21(17)26)24-23(30)22(29)20-9-10-25(20,32-24)13-18(28)14-27/h3-8,12,18,20,22-24,27-30H,2,9-11,13-14H2,1H3
InChIKeyOEOWFDNJYFLHIH-UHFFFAOYSA-N
MW462.97 g/mol
LogP3.01
Rot. Bonds8

About 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol

3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol (PubChem CID 123548400) has the molecular formula C25H31ClO6 and a molecular weight of 462.97 g/mol. Its IUPAC name is 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol.

Molecular Properties

Compound Name3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
PubChem CID123548400
Molecular FormulaC25H31ClO6
Molecular Weight462.97 g/mol
Exact Mass462.18
IUPAC Name3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESCCOc1ccc(Cc2cc(C3OC4(CC(O)CO)CCC4C(O)C3O)ccc2Cl)cc1
InChIInChI=1S/C25H31ClO6/c1-2-31-19-6-3-15(4-7-19)11-17-12-16(5-8-21(17)26)24-23(30)22(29)20-9-10-25(20,32-24)13-18(28)14-27/h3-8,12,18,20,22-24,27-30H,2,9-11,13-14H2,1H3
InChIKeyOEOWFDNJYFLHIH-UHFFFAOYSA-N
XLogP3.01
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.97
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol 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

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
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-oxaspiro[2.5]octane-6,7,8-triol
CID 52914480
(5S,6R,7R,8S)-5-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(dihydroxymethyl)-4-oxaspiro[2.5]octane-6,7,8-triol
CID 67074694
(4R,5R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol
CID 163202917
(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
(1R,4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(hydroxymethyl)-5,7-dimethyl-2-oxabicyclo[4.1.0]heptan-4-ol
CID 144637136
(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
(4R)-3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 144637135
(2S,3R,4R,5S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-10-methyl-1,8,12-trioxaspiro[5.7]tridecane-3,4,5-triol
CID 72709455
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-sulfanyloxane-3,4,5-triol
CID 89211455
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methyloxane-3,4,5-triol
CID 67891757
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 124643535

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
The IUPAC name of 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol (CID 123548400) is 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol.
What is the SMILES notation for 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
The canonical SMILES for 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol is CCOc1ccc(Cc2cc(C3OC4(CC(O)CO)CCC4C(O)C3O)ccc2Cl)cc1.
What is the InChIKey of 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
The InChIKey is OEOWFDNJYFLHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO6/c1-2-31-19-6-3-15(4-7-19)11-17-12-16(5-8-21(17)26)24-23(30)22(29)20-9-10-25(20,32-24)13-18(28)14-27/h3-8,12,18,20,22-24,27-30H,2,9-11,13-14H2,1H3.
What are the key properties of 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol has a molecular weight of 462.97 g/mol, XLogP of 3.01, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-(2,3-dihydroxypropyl)-2-oxabicyclo[4.2.0]octane-4,5-diol is sourced from PubChem (CID 123548400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).