2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile

C23H22N2O4 — CID 146811975

IUPAC2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCC1CCN(C(=O)c2ccc3c(c2)CC(=O)CO3)CC1
InChIInChI=1S/C23H22N2O4/c24-13-18-3-1-2-4-21(18)28-14-16-7-9-25(10-8-16)23(27)17-5-6-22-19(11-17)12-20(26)15-29-22/h1-6,11,16H,7-10,12,14-15H2
InChIKeySAIGLSMSDGAJAQ-UHFFFAOYSA-N
MW390.44 g/mol
LogP2.99
Rot. Bonds4

About 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile

2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile (PubChem CID 146811975) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
PubChem CID146811975
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile
SMILESN#Cc1ccccc1OCC1CCN(C(=O)c2ccc3c(c2)CC(=O)CO3)CC1
InChIInChI=1S/C23H22N2O4/c24-13-18-3-1-2-4-21(18)28-14-16-7-9-25(10-8-16)23(27)17-5-6-22-19(11-17)12-20(26)15-29-22/h1-6,11,16H,7-10,12,14-15H2
InChIKeySAIGLSMSDGAJAQ-UHFFFAOYSA-N
XLogP2.99
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile (CID 146811975) is 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile is N#Cc1ccccc1OCC1CCN(C(=O)c2ccc3c(c2)CC(=O)CO3)CC1.
What is the InChIKey of 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
The InChIKey is SAIGLSMSDGAJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O4/c24-13-18-3-1-2-4-21(18)28-14-16-7-9-25(10-8-16)23(27)17-5-6-22-19(11-17)12-20(26)15-29-22/h1-6,11,16H,7-10,12,14-15H2.
What are the key properties of 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile?
2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile has a molecular weight of 390.44 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-oxo-4H-chromene-6-carbonyl)piperidin-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 146811975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).