4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

C19H22N2O3 — CID 14517479

IUPAC4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1=C(C)CN(C2c3cc(C#N)ccc3OC(C)(C)C2O)C1=O
InChIInChI=1S/C19H22N2O3/c1-5-13-11(2)10-21(18(13)23)16-14-8-12(9-20)6-7-15(14)24-19(3,4)17(16)22/h6-8,16-17,22H,5,10H2,1-4H3
InChIKeyJELKXHCITZSCFC-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.70
Rot. Bonds2

About 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile

4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (PubChem CID 14517479) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
PubChem CID14517479
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1=C(C)CN(C2c3cc(C#N)ccc3OC(C)(C)C2O)C1=O
InChIInChI=1S/C19H22N2O3/c1-5-13-11(2)10-21(18(13)23)16-14-8-12(9-20)6-7-15(14)24-19(3,4)17(16)22/h6-8,16-17,22H,5,10H2,1-4H3
InChIKeyJELKXHCITZSCFC-UHFFFAOYSA-N
XLogP2.70
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile with MolForge

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Related Compounds

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Brl 55834
CID 131442

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile (CID 14517479) is 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is CCC1=C(C)CN(C2c3cc(C#N)ccc3OC(C)(C)C2O)C1=O.
What is the InChIKey of 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is JELKXHCITZSCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-5-13-11(2)10-21(18(13)23)16-14-8-12(9-20)6-7-15(14)24-19(3,4)17(16)22/h6-8,16-17,22H,5,10H2,1-4H3.
What are the key properties of 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile?
4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 14517479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).