2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C22H25NO7 — CID 67131591

IUPAC2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1
InChIInChI=1S/C22H25NO7/c1-2-29-17-7-3-13(4-8-17)9-15-10-16(6-5-14(15)11-23)22(28)21(27)20(26)19(25)18(12-24)30-22/h3-8,10,18-21,24-28H,2,9,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyKQJKWEXPNHLEIF-BDHVOXNPSA-N
MW415.44 g/mol
LogP0.17
Rot. Bonds6

About 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 67131591) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID67131591
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1
InChIInChI=1S/C22H25NO7/c1-2-29-17-7-3-13(4-8-17)9-15-10-16(6-5-14(15)11-23)22(28)21(27)20(26)19(25)18(12-24)30-22/h3-8,10,18-21,24-28H,2,9,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1
InChIKeyKQJKWEXPNHLEIF-BDHVOXNPSA-N
XLogP0.17
TPSA143.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 50.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 67131591) is 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is KQJKWEXPNHLEIF-BDHVOXNPSA-N. The full InChI is InChI=1S/C22H25NO7/c1-2-29-17-7-3-13(4-8-17)9-15-10-16(6-5-14(15)11-23)22(28)21(27)20(26)19(25)18(12-24)30-22/h3-8,10,18-21,24-28H,2,9,12H2,1H3/t18-,19-,20+,21-,22+/m1/s1.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 415.44 g/mol, XLogP of 0.17, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 67131591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).