2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol

C24H29ClO5 — CID 137410117

IUPAC2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)CC(C(C)O)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C24H29ClO5/c1-3-28-18-6-4-15(5-7-18)10-16-11-20(19-8-9-29-24(19)23(16)25)22-13-17(27)12-21(30-22)14(2)26/h4-7,11,14,17,21-22,26-27H,3,8-10,12-13H2,1-2H3
InChIKeyXWUUAWUDCKQJRZ-UHFFFAOYSA-N
MW432.94 g/mol
LogP4.23
Rot. Bonds6

About 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol

2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol (PubChem CID 137410117) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
PubChem CID137410117
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
SMILESCCOc1ccc(Cc2cc(C3CC(O)CC(C(C)O)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C24H29ClO5/c1-3-28-18-6-4-15(5-7-18)10-16-11-20(19-8-9-29-24(19)23(16)25)22-13-17(27)12-21(30-22)14(2)26/h4-7,11,14,17,21-22,26-27H,3,8-10,12-13H2,1-2H3
InChIKeyXWUUAWUDCKQJRZ-UHFFFAOYSA-N
XLogP4.23
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.94
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 123723241
(2R,4R,6S)-2-[6-[[4-(azetidin-1-yl)phenyl]methyl]-7-chloro-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 163815596
(3aS,5S,6R,6aS)-5-[[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 138556506
(3aS,5S,6R,6aS)-5-[(S)-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-hydroxymethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 138556512
(3S)-6-[7-chloro-6-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 137410232
(3R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(1-hydroxyethyl)oxane-3,4-diol
CID 144637146
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410082
2-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410209
1-[4-[[7-chloro-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran-6-yl]methyl]phenyl]ethanone
CID 137410201
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(1-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076863
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076971
2-[7-chloro-6-[(4-ethylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002423

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol?
The IUPAC name of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol (CID 137410117) is 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol.
What is the SMILES notation for 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol?
The canonical SMILES for 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol is CCOc1ccc(Cc2cc(C3CC(O)CC(C(C)O)O3)c3c(c2Cl)OCC3)cc1.
What is the InChIKey of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol?
The InChIKey is XWUUAWUDCKQJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-3-28-18-6-4-15(5-7-18)10-16-11-20(19-8-9-29-24(19)23(16)25)22-13-17(27)12-21(30-22)14(2)26/h4-7,11,14,17,21-22,26-27H,3,8-10,12-13H2,1-2H3.
What are the key properties of 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol?
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol has a molecular weight of 432.94 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol is sourced from PubChem (CID 137410117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).