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

C24H29ClO5 — CID 137410194

IUPAC2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)CC(C)(C)O3)cc1
InChIInChI=1S/C24H29ClO5/c1-24(2)12-20-22(25)15(8-14-4-6-17(28-3)7-5-14)9-19(23(20)30-24)21-11-16(27)10-18(13-26)29-21/h4-7,9,16,18,21,26-27H,8,10-13H2,1-3H3
InChIKeyOZAQALFLRXDYGN-UHFFFAOYSA-N
MW432.94 g/mol
LogP4.23
Rot. Bonds5

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

2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol (PubChem CID 137410194) has the molecular formula C24H29ClO5 and a molecular weight of 432.94 g/mol. Its IUPAC name is 2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol.

Molecular Properties

Compound Name2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
PubChem CID137410194
Molecular FormulaC24H29ClO5
Molecular Weight432.94 g/mol
Exact Mass432.17
IUPAC Name2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
SMILESCOc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)CC(C)(C)O3)cc1
InChIInChI=1S/C24H29ClO5/c1-24(2)12-20-22(25)15(8-14-4-6-17(28-3)7-5-14)9-19(23(20)30-24)21-11-16(27)10-18(13-26)29-21/h4-7,9,16,18,21,26-27H,8,10-13H2,1-3H3
InChIKeyOZAQALFLRXDYGN-UHFFFAOYSA-N
XLogP4.23
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
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-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol
CID 137410082
2-(hydroxymethyl)-6-[7-[(4-methoxyphenyl)methyl]-4-propyl-2,3-dihydro-1H-inden-5-yl]oxan-4-ol
CID 155031713
2-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002372
2-[2-ethoxy-5-[(4-ethoxyphenyl)methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 145041957
ethane;2-[6-[(4-ethoxyphenyl)methyl]-7-methyl-1,3-benzodioxol-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 145430673
2-[7-chloro-6-[[4-(dimethylamino)phenyl]methyl]-2,3-dihydro-1-benzofuran-4-yl]-6-(hydroxymethyl)oxan-4-ol
CID 123723241
2-[5-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-2-methoxy-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 134512504
2-[7-chloro-6-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-4-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78002969
2-[4-[(4-methoxyphenyl)methyl]-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl]-6-methyloxan-4-ol
CID 155031679
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
[4-[[2-chloro-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] methyl carbonate
CID 143928485

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
The IUPAC name of 2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol (CID 137410194) is 2-[4-chloro-5-[(4-methoxyphenyl)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-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
The canonical SMILES for 2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol is COc1ccc(Cc2cc(C3CC(O)CC(CO)O3)c3c(c2Cl)CC(C)(C)O3)cc1.
What is the InChIKey of 2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
The InChIKey is OZAQALFLRXDYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClO5/c1-24(2)12-20-22(25)15(8-14-4-6-17(28-3)7-5-14)9-19(23(20)30-24)21-11-16(27)10-18(13-26)29-21/h4-7,9,16,18,21,26-27H,8,10-13H2,1-3H3.
What are the key properties of 2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol?
2-[4-chloro-5-[(4-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol has a molecular weight of 432.94 g/mol, XLogP of 4.23, 5 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-methoxyphenyl)methyl]-2,2-dimethyl-3H-1-benzofuran-7-yl]-6-(hydroxymethyl)oxan-4-ol is sourced from PubChem (CID 137410194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).