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

C25H31NO7 — CID 66965724

IUPAC2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC(C)C)c2C#N)cc1
InChIInChI=1S/C25H31NO7/c1-4-15-5-7-16(8-6-15)9-17-10-18(11-20(19(17)12-26)32-14(2)3)25(31)24(30)23(29)22(28)21(13-27)33-25/h5-8,10-11,14,21-24,27-31H,4,9,13H2,1-3H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyCJZKIGXFXMDESF-RXFVIIJJSA-N
MW457.52 g/mol
LogP1.12
Rot. Bonds7

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

2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 66965724) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID66965724
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESCCc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC(C)C)c2C#N)cc1
InChIInChI=1S/C25H31NO7/c1-4-15-5-7-16(8-6-15)9-17-10-18(11-20(19(17)12-26)32-14(2)3)25(31)24(30)23(29)22(28)21(13-27)33-25/h5-8,10-11,14,21-24,27-31H,4,9,13H2,1-3H3/t21-,22-,23+,24-,25+/m1/s1
InChIKeyCJZKIGXFXMDESF-RXFVIIJJSA-N
XLogP1.12
TPSA143.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.12
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-cyclobutyloxy-6-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140547288
2-[(4-ethylphenyl)methyl]-5-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 69260202
2-[(4-ethylphenyl)methyl]-6-methylsulfanyl-4-[(2S,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-methoxyoxan-2-yl]benzonitrile
CID 163534176
2-[(4-ethoxyphenyl)methyl]-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 67131591
5-ethoxy-2-[(4-ethylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739474
2-[(4-methylphenyl)methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 140519178
2-[(4-ethylphenyl)methyl]-5-hydroxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 86656438
2-[(4-ethylphenyl)methyl]-5-methylsulfanyl-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739290
[4-[[2-cyano-4-propan-2-yloxy-5-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl] trifluoromethanesulfonate
CID 143739323
2-[[4-(2-methoxyethoxy)phenyl]methyl]-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 131728196
2-[(4-ethylphenyl)methyl]-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzonitrile
CID 57336134
2-[(4-ethylphenyl)methyl]-5-[(3R)-oxolan-3-yl]oxy-4-[(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143739374

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 66965724) is 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-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-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is CCc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(OC(C)C)c2C#N)cc1.
What is the InChIKey of 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is CJZKIGXFXMDESF-RXFVIIJJSA-N. The full InChI is InChI=1S/C25H31NO7/c1-4-15-5-7-16(8-6-15)9-17-10-18(11-20(19(17)12-26)32-14(2)3)25(31)24(30)23(29)22(28)21(13-27)33-25/h5-8,10-11,14,21-24,27-31H,4,9,13H2,1-3H3/t21-,22-,23+,24-,25+/m1/s1.
What are the key properties of 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 457.52 g/mol, XLogP of 1.12, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylphenyl)methyl]-6-propan-2-yloxy-4-[(2S,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 66965724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).