4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile

C21H19NO4 — CID 109413972

IUPAC4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile
SMILESCCCc1cc(=O)oc2cc(OCC(O)c3ccc(C#N)cc3)ccc12
InChIInChI=1S/C21H19NO4/c1-2-3-16-10-21(24)26-20-11-17(8-9-18(16)20)25-13-19(23)15-6-4-14(12-22)5-7-15/h4-11,19,23H,2-3,13H2,1H3
InChIKeyMRHYYQDUEOIIFI-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.73
Rot. Bonds6

About 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile

4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile (PubChem CID 109413972) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile
PubChem CID109413972
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile
SMILESCCCc1cc(=O)oc2cc(OCC(O)c3ccc(C#N)cc3)ccc12
InChIInChI=1S/C21H19NO4/c1-2-3-16-10-21(24)26-20-11-17(8-9-18(16)20)25-13-19(23)15-6-4-14(12-22)5-7-15/h4-11,19,23H,2-3,13H2,1H3
InChIKeyMRHYYQDUEOIIFI-UHFFFAOYSA-N
XLogP3.73
TPSA83.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
7-(3-oxobutan-2-yloxy)-4-propylchromen-2-one
CID 3729942
7-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 701574
7-(3-but-1-en-2-yloxypropoxy)-4-propylchromen-2-one
CID 88940715
N-(2-hydroxy-2-phenylethyl)-2-(2-oxo-4-propylchromen-7-yl)oxypropanamide
CID 4909987
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
7-[2-(3,4-difluorophenyl)-2-hydroxyethoxy]-4-methylchromen-2-one
CID 109413301
7-(naphthalen-1-ylmethoxy)-4-propylchromen-2-one
CID 7917681
ethyl 7-[3-(4-cyanophenoxy)-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
CID 54479874
4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
CID 122180467
4-propyl-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
CID 1325534
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-(2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 26024046

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile?
The IUPAC name of 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile (CID 109413972) is 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile.
What is the SMILES notation for 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile?
The canonical SMILES for 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile is CCCc1cc(=O)oc2cc(OCC(O)c3ccc(C#N)cc3)ccc12.
What is the InChIKey of 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile?
The InChIKey is MRHYYQDUEOIIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-3-16-10-21(24)26-20-11-17(8-9-18(16)20)25-13-19(23)15-6-4-14(12-22)5-7-15/h4-11,19,23H,2-3,13H2,1H3.
What are the key properties of 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile?
4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(2-oxo-4-propylchromen-7-yl)oxyethyl]benzonitrile is sourced from PubChem (CID 109413972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).