2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

C23H25NO4 — CID 155198759

IUPAC2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(O)[C@H](O)C(CO)O2)cc1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C23H25NO4/c24-12-18-8-7-17(21-11-20(26)23(27)22(13-25)28-21)10-19(18)9-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,10,16,20-23,25-27H,5-6,9,11,13H2/t20?,21?,22?,23-/m0/s1
InChIKeyANOMQHGNXBCICG-JVLTXYAPSA-N
MW379.46 g/mol
LogP2.57
Rot. Bonds5

About 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile

2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (PubChem CID 155198759) has the molecular formula C23H25NO4 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
PubChem CID155198759
Molecular FormulaC23H25NO4
Molecular Weight379.46 g/mol
Exact Mass379.18
IUPAC Name2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
SMILESN#Cc1ccc(C2CC(O)[C@H](O)C(CO)O2)cc1Cc1ccc(C2CC2)cc1
InChIInChI=1S/C23H25NO4/c24-12-18-8-7-17(21-11-20(26)23(27)22(13-25)28-21)10-19(18)9-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,10,16,20-23,25-27H,5-6,9,11,13H2/t20?,21?,22?,23-/m0/s1
InChIKeyANOMQHGNXBCICG-JVLTXYAPSA-N
XLogP2.57
TPSA93.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The IUPAC name of 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile (CID 155198759) is 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile.
What is the SMILES notation for 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The canonical SMILES for 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is N#Cc1ccc(C2CC(O)[C@H](O)C(CO)O2)cc1Cc1ccc(C2CC2)cc1.
What is the InChIKey of 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
The InChIKey is ANOMQHGNXBCICG-JVLTXYAPSA-N. The full InChI is InChI=1S/C23H25NO4/c24-12-18-8-7-17(21-11-20(26)23(27)22(13-25)28-21)10-19(18)9-14-1-3-15(4-2-14)16-5-6-16/h1-4,7-8,10,16,20-23,25-27H,5-6,9,11,13H2/t20?,21?,22?,23-/m0/s1.
What are the key properties of 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile?
2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile has a molecular weight of 379.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclopropylphenyl)methyl]-4-[(5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile is sourced from PubChem (CID 155198759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).