2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol

C25H31ClO5 — CID 137410082

IUPAC2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)CC(C)(C)O3)cc1
InChIInChI=1S/C25H31ClO5/c1-4-29-18-7-5-15(6-8-18)9-16-10-20(22-12-17(28)11-19(14-27)30-22)24-21(23(16)26)13-25(2,3)31-24/h5-8,10,17,19,22,27-28H,4,9,11-14H2,1-3H3
InChIKeyAKOSOBCVHUBMQF-UHFFFAOYSA-N
MW446.97 g/mol
LogP4.62
Rot. Bonds6

About 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol

2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 137410082) has the molecular formula C25H31ClO5 and a molecular weight of 446.97 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID137410082
Molecular FormulaC25H31ClO5
Molecular Weight446.97 g/mol
Exact Mass446.19
IUPAC Name2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)CC(C)(C)O3)cc1
InChIInChI=1S/C25H31ClO5/c1-4-29-18-7-5-15(6-8-18)9-16-10-20(22-12-17(28)11-19(14-27)30-22)24-21(23(16)26)13-25(2,3)31-24/h5-8,10,17,19,22,27-28H,4,9,11-14H2,1-3H3
InChIKeyAKOSOBCVHUBMQF-UHFFFAOYSA-N
XLogP4.62
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.97
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410194
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002372
ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 145430673
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
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
(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-propyloxan-4-ol;ethane
CID 143959113
(4S,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-2,4-diol
CID 145272175
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
CID 137410117
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxan-4-ol
CID 123355287

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol (CID 137410082) is 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol is CCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)CC(C)(C)O3)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is AKOSOBCVHUBMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClO5/c1-4-29-18-7-5-15(6-8-18)9-16-10-20(22-12-17(28)11-19(14-27)30-22)24-21(23(16)26)13-25(2,3)31-24/h5-8,10,17,19,22,27-28H,4,9,11-14H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 446.97 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 137410082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).