2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C29H27NO5 — CID 126554005

IUPAC2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1Cc1ccc(OCc2cc3ccccc3o2)cc1
InChIInChI=1S/C29H27NO5/c30-16-22-8-7-21(29-15-24(32)14-26(17-31)34-29)12-23(22)11-19-5-9-25(10-6-19)33-18-27-13-20-3-1-2-4-28(20)35-27/h1-10,12-13,24,26,29,31-32H,11,14-15,17-18H2/t24-,26-,29+/m0/s1
InChIKeyMAHLBRHMIFMLSG-NJIBMQBXSA-N
MW469.54 g/mol
LogP5.05
Rot. Bonds7

About 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 126554005) has the molecular formula C29H27NO5 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID126554005
Molecular FormulaC29H27NO5
Molecular Weight469.54 g/mol
Exact Mass469.19
IUPAC Name2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc([C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1Cc1ccc(OCc2cc3ccccc3o2)cc1
InChIInChI=1S/C29H27NO5/c30-16-22-8-7-21(29-15-24(32)14-26(17-31)34-29)12-23(22)11-19-5-9-25(10-6-19)33-18-27-13-20-3-1-2-4-28(20)35-27/h1-10,12-13,24,26,29,31-32H,11,14-15,17-18H2/t24-,26-,29+/m0/s1
InChIKeyMAHLBRHMIFMLSG-NJIBMQBXSA-N
XLogP5.05
TPSA95.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(3-hydroxypropyl)phenyl]methyl]benzonitrile
CID 143726224
4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[4-(oxolan-3-yloxy)phenyl]methyl]benzonitrile
CID 143526204
[4-[[2-cyano-5-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfinate
CID 143526195
2-[3-[[4-(azetidin-3-ylmethoxy)phenyl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxan-4-ol
CID 131968298
4-[(2R,4R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-methoxyphenyl)methyl]benzonitrile
CID 143526213
(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-(hydroxymethyl)oxan-4-ol;ethane
CID 143981727
2-[4-bromo-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 123569394
2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxan-4-ol
CID 77424217
5-cyclobutyloxy-4-[4-hydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(4-hydroxyphenyl)methyl]benzonitrile
CID 143739357
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 126554005) is 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is N#Cc1ccc([C@H]2C[C@@H](O)C[C@@H](CO)O2)cc1Cc1ccc(OCc2cc3ccccc3o2)cc1.
What is the InChIKey of 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is MAHLBRHMIFMLSG-NJIBMQBXSA-N. The full InChI is InChI=1S/C29H27NO5/c30-16-22-8-7-21(29-15-24(32)14-26(17-31)34-29)12-23(22)11-19-5-9-25(10-6-19)33-18-27-13-20-3-1-2-4-28(20)35-27/h1-10,12-13,24,26,29,31-32H,11,14-15,17-18H2/t24-,26-,29+/m0/s1.
What are the key properties of 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 469.54 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-benzofuran-2-ylmethoxy)phenyl]methyl]-4-[(2R,4R,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 126554005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).