4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile

C21H22N2O3 — CID 19092511

IUPAC4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
SMILESCC1(C)C=C(n2ccc(CCCCO)cc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C21H22N2O3/c1-21(2)13-18(17-11-16(14-22)6-7-19(17)26-21)23-9-8-15(12-20(23)25)5-3-4-10-24/h6-9,11-13,24H,3-5,10H2,1-2H3
InChIKeyKNGNJFJNQCESRB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile

4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile (PubChem CID 19092511) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
PubChem CID19092511
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
SMILESCC1(C)C=C(n2ccc(CCCCO)cc2=O)c2cc(C#N)ccc2O1
InChIInChI=1S/C21H22N2O3/c1-21(2)13-18(17-11-16(14-22)6-7-19(17)26-21)23-9-8-15(12-20(23)25)5-3-4-10-24/h6-9,11-13,24H,3-5,10H2,1-2H3
InChIKeyKNGNJFJNQCESRB-UHFFFAOYSA-N
XLogP3.10
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]ethyl methanesulfonate
CID 19092598
2,2-dimethyl-4-[2-oxo-4-(phenylmethoxymethyl)-1-pyridinyl]chromene-6-carbonitrile
CID 19092554
4-[4-(1-hydroxy-2-trimethylsilylethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 19092583
4-[4-(4-aminophenyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 67887923
4-[5-(bromomethyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile
CID 139649527
1-(2,2-dimethylchromen-4-yl)-4-(hydroxymethyl)pyridin-2-one
CID 154246010
4-(2-acetylpyrrol-1-yl)-2,2-dimethylchromene-6-carbonitrile
CID 15748996
4-(3,5-dichloro-4-oxo-1-pyridinyl)-2,2-dimethylchromene-6-carbonitrile
CID 14511115
[3-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-4-pyridinyl]-3-methylsulfonyloxypropyl] methanesulfonate
CID 19092586
N-[1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]formamide
CID 14182561
4-[4-(2-hydroxyethyl)-2-oxopiperazin-1-yl]-2,2-dimethylchromene-6-carbonitrile;hydrochloride
CID 139667234
N-[5-bromo-1-(6-cyano-2,2-dimethylchromen-4-yl)-2-oxo-3-pyridinyl]acetamide
CID 22122714

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
The IUPAC name of 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile (CID 19092511) is 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile.
What is the SMILES notation for 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
The canonical SMILES for 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile is CC1(C)C=C(n2ccc(CCCCO)cc2=O)c2cc(C#N)ccc2O1.
What is the InChIKey of 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
The InChIKey is KNGNJFJNQCESRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-21(2)13-18(17-11-16(14-22)6-7-19(17)26-21)23-9-8-15(12-20(23)25)5-3-4-10-24/h6-9,11-13,24H,3-5,10H2,1-2H3.
What are the key properties of 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile?
4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxybutyl)-2-oxo-1-pyridinyl]-2,2-dimethylchromene-6-carbonitrile is sourced from PubChem (CID 19092511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).