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

C22H29ClO5 — CID 144726733

IUPAC(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)CC(CO)O3)ccc2Cl)cc1.CO
InChIInChI=1S/C21H25ClO4.CH4O/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;2H,1H3/t17?,19?,21-;/m1./s1
InChIKeyKILPEIPIKWVOLB-LQNKJABGSA-N
MW408.92 g/mol
LogP3.51
Rot. Bonds6

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

(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol (PubChem CID 144726733) has the molecular formula C22H29ClO5 and a molecular weight of 408.92 g/mol. Its IUPAC name is (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol.

Molecular Properties

Compound Name(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
PubChem CID144726733
Molecular FormulaC22H29ClO5
Molecular Weight408.92 g/mol
Exact Mass408.17
IUPAC Name(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
SMILESCCOc1ccc(Cc2cc([C@H]3CC(O)CC(CO)O3)ccc2Cl)cc1.CO
InChIInChI=1S/C21H25ClO4.CH4O/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;2H,1H3/t17?,19?,21-;/m1./s1
InChIKeyKILPEIPIKWVOLB-LQNKJABGSA-N
XLogP3.51
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.92
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
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-(1-methoxybutan-2-yloxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol
CID 144764118
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-[(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 (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol?
The IUPAC name of (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol (CID 144726733) is (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol.
What is the SMILES notation for (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol?
The canonical SMILES for (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol is CCOc1ccc(Cc2cc([C@H]3CC(O)CC(CO)O3)ccc2Cl)cc1.CO.
What is the InChIKey of (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol?
The InChIKey is KILPEIPIKWVOLB-LQNKJABGSA-N. The full InChI is InChI=1S/C21H25ClO4.CH4O/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;2H,1H3/t17?,19?,21-;/m1./s1.
What are the key properties of (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol?
(2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol has a molecular weight of 408.92 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;methanol is sourced from PubChem (CID 144726733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).