2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile

C19H21NO4 — CID 14301339

IUPAC2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1(CC)Oc2ccc(C#N)cc2C(OC2=CC(=O)CC2)C1O
InChIInChI=1S/C19H21NO4/c1-3-19(4-2)18(22)17(23-14-7-6-13(21)10-14)15-9-12(11-20)5-8-16(15)24-19/h5,8-10,17-18,22H,3-4,6-7H2,1-2H3
InChIKeyWROXUEYNGLYINS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.17
Rot. Bonds4

About 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile

2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14301339) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
PubChem CID14301339
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1(CC)Oc2ccc(C#N)cc2C(OC2=CC(=O)CC2)C1O
InChIInChI=1S/C19H21NO4/c1-3-19(4-2)18(22)17(23-14-7-6-13(21)10-14)15-9-12(11-20)5-8-16(15)24-19/h5,8-10,17-18,22H,3-4,6-7H2,1-2H3
InChIKeyWROXUEYNGLYINS-UHFFFAOYSA-N
XLogP3.17
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxyspiro[3,4-dihydrochromene-2,1'-cyclohexane]-6-carbonitrile
CID 14301342
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 67924149
(3R,4S)-3-hydroxy-2,2-dimethyl-4-[methyl-(3-oxocyclopenten-1-yl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 54025901
methyl 3-hydroxy-2-(methoxymethyl)-2-methyl-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carboxylate
CID 19888538
(3R,4S)-2,2-diethyl-3-hydroxy-4-[[(E)-2-methoxy-3-(2-oxoethenoxy)prop-1-enyl]amino]-3,4-dihydrochromene-6-carbonitrile
CID 88512468
4-(1-ethyl-6-oxopyridazin-3-yl)oxy-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14739603
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxocyclopentyl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 67947826
[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
CID 67924160
4-hydroxy-2-(methoxymethyl)-2-methyl-3,4-dihydrochromene-6-carbonitrile
CID 15056480
(3S,4R)-3-hydroxy-4-[[(1R,6S)-4-[(4-methoxyphenyl)methyl]-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl]oxy]-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 10551399
3-hydroxy-2,2-dimethyl-4-pyridin-3-yloxy-3,4-dihydrochromene-6-carbonitrile
CID 14511090

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile (CID 14301339) is 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile is CCC1(CC)Oc2ccc(C#N)cc2C(OC2=CC(=O)CC2)C1O.
What is the InChIKey of 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is WROXUEYNGLYINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-19(4-2)18(22)17(23-14-7-6-13(21)10-14)15-9-12(11-20)5-8-16(15)24-19/h5,8-10,17-18,22H,3-4,6-7H2,1-2H3.
What are the key properties of 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile?
2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14301339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).