2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol

C21H25BrO4 — CID 123569394

IUPAC2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Br)cc1
InChIInChI=1S/C21H25BrO4/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/h3-8,10,17,19,21,23-24H,2,9,11-13H2,1H3
InChIKeyKYOFOWSNRVQFMT-UHFFFAOYSA-N
MW421.33 g/mol
LogP4.01
Rot. Bonds6

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

2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 123569394) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID123569394
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Name2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Br)cc1
InChIInChI=1S/C21H25BrO4/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/h3-8,10,17,19,21,23-24H,2,9,11-13H2,1H3
InChIKeyKYOFOWSNRVQFMT-UHFFFAOYSA-N
XLogP4.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol 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
(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-amino-3-[(4-ethoxyphenyl)methyl]phenyl]-6-propyloxan-4-ol
CID 90984963
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
1-[[6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4-hydroxyoxan-2-yl]methyl]piperidin-4-ol
CID 143959171
ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 145430673
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
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-one
CID 145042042
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
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-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol (CID 123569394) is 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Br)cc1.
What is the InChIKey of 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is KYOFOWSNRVQFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrO4/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/h3-8,10,17,19,21,23-24H,2,9,11-13H2,1H3.
What are the key properties of 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 421.33 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 123569394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).