3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile

C21H21NO3 — CID 132989841

IUPAC3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile
SMILESCC(C)Oc1ccc2c(c1)O[C@@H](CCC#N)[C@H](c1ccccc1)C2=O
InChIInChI=1S/C21H21NO3/c1-14(2)24-16-10-11-17-19(13-16)25-18(9-6-12-22)20(21(17)23)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,18,20H,6,9H2,1-2H3/t18-,20-/m0/s1
InChIKeyXRQCWVQTYGEDDZ-ICSRJNTNSA-N
MW335.40 g/mol
LogP4.51
Rot. Bonds5

About 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile

3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile (PubChem CID 132989841) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile
PubChem CID132989841
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile
SMILESCC(C)Oc1ccc2c(c1)O[C@@H](CCC#N)[C@H](c1ccccc1)C2=O
InChIInChI=1S/C21H21NO3/c1-14(2)24-16-10-11-17-19(13-16)25-18(9-6-12-22)20(21(17)23)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,18,20H,6,9H2,1-2H3/t18-,20-/m0/s1
InChIKeyXRQCWVQTYGEDDZ-ICSRJNTNSA-N
XLogP4.51
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile?
The IUPAC name of 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile (CID 132989841) is 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile.
What is the SMILES notation for 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile?
The canonical SMILES for 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile is CC(C)Oc1ccc2c(c1)O[C@@H](CCC#N)[C@H](c1ccccc1)C2=O.
What is the InChIKey of 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile?
The InChIKey is XRQCWVQTYGEDDZ-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H21NO3/c1-14(2)24-16-10-11-17-19(13-16)25-18(9-6-12-22)20(21(17)23)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,18,20H,6,9H2,1-2H3/t18-,20-/m0/s1.
What are the key properties of 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile?
3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile has a molecular weight of 335.40 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-4-oxo-3-phenyl-7-propan-2-yloxy-2,3-dihydrochromen-2-yl]propanenitrile is sourced from PubChem (CID 132989841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).