(2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile

C20H17NO3 — CID 162416396

IUPAC(2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile
SMILESCO[C@H]1Oc2ccccc2C(=O)[C@]1(C#N)C/C=C/c1ccccc1
InChIInChI=1S/C20H17NO3/c1-23-19-20(14-21,13-7-10-15-8-3-2-4-9-15)18(22)16-11-5-6-12-17(16)24-19/h2-12,19H,13H2,1H3/b10-7+/t19-,20+/m0/s1
InChIKeyPAJRKEJVLADFPF-GSSTWSARSA-N
MW319.36 g/mol
LogP3.85
Rot. Bonds4

About (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile

(2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile (PubChem CID 162416396) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile
PubChem CID162416396
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name(2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile
SMILESCO[C@H]1Oc2ccccc2C(=O)[C@]1(C#N)C/C=C/c1ccccc1
InChIInChI=1S/C20H17NO3/c1-23-19-20(14-21,13-7-10-15-8-3-2-4-9-15)18(22)16-11-5-6-12-17(16)24-19/h2-12,19H,13H2,1H3/b10-7+/t19-,20+/m0/s1
InChIKeyPAJRKEJVLADFPF-GSSTWSARSA-N
XLogP3.85
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile?
The IUPAC name of (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile (CID 162416396) is (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile.
What is the SMILES notation for (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile?
The canonical SMILES for (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile is CO[C@H]1Oc2ccccc2C(=O)[C@]1(C#N)C/C=C/c1ccccc1.
What is the InChIKey of (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile?
The InChIKey is PAJRKEJVLADFPF-GSSTWSARSA-N. The full InChI is InChI=1S/C20H17NO3/c1-23-19-20(14-21,13-7-10-15-8-3-2-4-9-15)18(22)16-11-5-6-12-17(16)24-19/h2-12,19H,13H2,1H3/b10-7+/t19-,20+/m0/s1.
What are the key properties of (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile?
(2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile has a molecular weight of 319.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methoxy-4-oxo-3-[(E)-3-phenylprop-2-enyl]-2H-chromene-3-carbonitrile is sourced from PubChem (CID 162416396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).