3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile

C22H16N2O3 — CID 59033339

IUPAC3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(OCc2ccccc2)c([C@@H]2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C22H16N2O3/c23-13-16-10-11-19(26-14-15-6-2-1-3-7-15)17(12-16)21-22(25)24-18-8-4-5-9-20(18)27-21/h1-12,21H,14H2,(H,24,25)/t21-/m0/s1
InChIKeyKIOUHHGSEXJYPM-NRFANRHFSA-N
MW356.38 g/mol
LogP4.21
Rot. Bonds4

About 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile

3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile (PubChem CID 59033339) has the molecular formula C22H16N2O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile.

Molecular Properties

Compound Name3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
PubChem CID59033339
Molecular FormulaC22H16N2O3
Molecular Weight356.38 g/mol
Exact Mass356.12
IUPAC Name3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile
SMILESN#Cc1ccc(OCc2ccccc2)c([C@@H]2Oc3ccccc3NC2=O)c1
InChIInChI=1S/C22H16N2O3/c23-13-16-10-11-19(26-14-15-6-2-1-3-7-15)17(12-16)21-22(25)24-18-8-4-5-9-20(18)27-21/h1-12,21H,14H2,(H,24,25)/t21-/m0/s1
InChIKeyKIOUHHGSEXJYPM-NRFANRHFSA-N
XLogP4.21
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
The IUPAC name of 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile (CID 59033339) is 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile.
What is the SMILES notation for 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
The canonical SMILES for 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile is N#Cc1ccc(OCc2ccccc2)c([C@@H]2Oc3ccccc3NC2=O)c1.
What is the InChIKey of 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
The InChIKey is KIOUHHGSEXJYPM-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16N2O3/c23-13-16-10-11-19(26-14-15-6-2-1-3-7-15)17(12-16)21-22(25)24-18-8-4-5-9-20(18)27-21/h1-12,21H,14H2,(H,24,25)/t21-/m0/s1.
What are the key properties of 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile?
3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile has a molecular weight of 356.38 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-4-phenylmethoxybenzonitrile is sourced from PubChem (CID 59033339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).