(1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile

C23H19NO2 — CID 10958793

IUPAC(1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile
SMILESCO[C@H]1O[C@@](C#N)(c2ccccc2)[C@@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19NO2/c1-25-22-20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)23(16-24,26-22)18-12-6-3-7-13-18/h2-15,21-22H,1H3/t21-,22-,23-/m0/s1
InChIKeyCJPJTGABGASSBL-VABKMULXSA-N
MW341.41 g/mol
LogP4.91
Rot. Bonds3

About (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile

(1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile (PubChem CID 10958793) has the molecular formula C23H19NO2 and a molecular weight of 341.41 g/mol. Its IUPAC name is (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile.

Molecular Properties

Compound Name(1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile
PubChem CID10958793
Molecular FormulaC23H19NO2
Molecular Weight341.41 g/mol
Exact Mass341.14
IUPAC Name(1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile
SMILESCO[C@H]1O[C@@](C#N)(c2ccccc2)[C@@H](c2ccccc2)c2ccccc21
InChIInChI=1S/C23H19NO2/c1-25-22-20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)23(16-24,26-22)18-12-6-3-7-13-18/h2-15,21-22H,1H3/t21-,22-,23-/m0/s1
InChIKeyCJPJTGABGASSBL-VABKMULXSA-N
XLogP4.91
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile?
The IUPAC name of (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile (CID 10958793) is (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile.
What is the SMILES notation for (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile?
The canonical SMILES for (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile is CO[C@H]1O[C@@](C#N)(c2ccccc2)[C@@H](c2ccccc2)c2ccccc21.
What is the InChIKey of (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile?
The InChIKey is CJPJTGABGASSBL-VABKMULXSA-N. The full InChI is InChI=1S/C23H19NO2/c1-25-22-20-15-9-8-14-19(20)21(17-10-4-2-5-11-17)23(16-24,26-22)18-12-6-3-7-13-18/h2-15,21-22H,1H3/t21-,22-,23-/m0/s1.
What are the key properties of (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile?
(1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile has a molecular weight of 341.41 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-1-methoxy-3,4-diphenyl-1,4-dihydroisochromene-3-carbonitrile is sourced from PubChem (CID 10958793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).