2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol

C23H28ClNO4 — CID 123723241

IUPAC2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCN(C)c1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H28ClNO4/c1-25(2)16-5-3-14(4-6-16)9-15-10-20(19-7-8-28-23(19)22(15)24)21-12-17(27)11-18(13-26)29-21/h3-6,10,17-18,21,26-27H,7-9,11-13H2,1-2H3
InChIKeyXSSHSAYOMNUXCA-UHFFFAOYSA-N
MW417.93 g/mol
LogP3.51
Rot. Bonds5

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

2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 123723241) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID123723241
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCN(C)c1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)OCC3)cc1
InChIInChI=1S/C23H28ClNO4/c1-25(2)16-5-3-14(4-6-16)9-15-10-20(19-7-8-28-23(19)22(15)24)21-12-17(27)11-18(13-26)29-21/h3-6,10,17-18,21,26-27H,7-9,11-13H2,1-2H3
InChIKeyXSSHSAYOMNUXCA-UHFFFAOYSA-N
XLogP3.51
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(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
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
(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
2-[7-chloro-6-[(4-ethoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(1-hydroxyethyl)oxan-4-ol
CID 137410117
(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
6-[7-chloro-6-[[4-(2-hydroxybut-3-yn-2-yl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 123329681
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-hydroxyphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076929
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[(4-propan-2-ylphenyl)methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076953
2-[4-ethyl-7-[(4-methylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]-6-(hydroxymethyl)oxan-4-ol
CID 155031705
(2S,3R,4R,5S,6R)-2-[7-chloro-6-[[4-(2-hydroxyethyl)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71076864

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol (CID 123723241) is 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol.
What is the SMILES notation for 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol is CN(C)c1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)OCC3)cc1.
What is the InChIKey of 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is XSSHSAYOMNUXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-25(2)16-5-3-14(4-6-16)9-15-10-20(19-7-8-28-23(19)22(15)24)21-12-17(27)11-18(13-26)29-21/h3-6,10,17-18,21,26-27H,7-9,11-13H2,1-2H3.
What are the key properties of 2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 417.93 g/mol, XLogP of 3.51, 5 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-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 123723241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).