(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile

C19H22N2O4 — CID 67924149

IUPAC(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1(CC)Oc2ccc(C#N)cc2[C@@H](N2CC(OC)=CC2=O)[C@@H]1O
InChIInChI=1S/C19H22N2O4/c1-4-19(5-2)18(23)17(21-11-13(24-3)9-16(21)22)14-8-12(10-20)6-7-15(14)25-19/h6-9,17-18,23H,4-5,11H2,1-3H3/t17-,18+/m1/s1
InChIKeySKEUGZDXKBWRDD-MSOLQXFVSA-N
MW342.40 g/mol
LogP2.28
Rot. Bonds4

About (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile

(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile (PubChem CID 67924149) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
PubChem CID67924149
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
SMILESCCC1(CC)Oc2ccc(C#N)cc2[C@@H](N2CC(OC)=CC2=O)[C@@H]1O
InChIInChI=1S/C19H22N2O4/c1-4-19(5-2)18(23)17(21-11-13(24-3)9-16(21)22)14-8-12(10-20)6-7-15(14)25-19/h6-9,17-18,23H,4-5,11H2,1-3H3/t17-,18+/m1/s1
InChIKeySKEUGZDXKBWRDD-MSOLQXFVSA-N
XLogP2.28
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-6-cyano-2,2-diethyl-4-(3-hexoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromen-3-yl] acetate
CID 67924160
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 18644256
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(5-oxo-3-propan-2-yloxy-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile
CID 15007591
[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 19982657
2,2-diethyl-3-hydroxy-4-(3-oxocyclopenten-1-yl)oxy-3,4-dihydrochromene-6-carbonitrile
CID 14301339
(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile
CID 18644276
4-(4-ethyl-3-methyl-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14517479
(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
(3S,4R)-3-hydroxy-2,2-dimethyl-4-(2-oxopiperazin-1-yl)-3,4-dihydrochromene-6-carbonitrile;hydrochloride
CID 139667245
(3R,4S)-4-[(4R)-4-ethyl-2-oxo-1,3-oxazolidin-3-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22844951
3-hydroxy-4-(3-methoxy-6-oxopyridazin-1-yl)-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 22122894
(3S,4R)-4-[(2S)-2-[(dimethylamino)methyl]-5-oxopyrrolidin-1-yl]-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18644423

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The IUPAC name of (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile (CID 67924149) is (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile.
What is the SMILES notation for (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The canonical SMILES for (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile is CCC1(CC)Oc2ccc(C#N)cc2[C@@H](N2CC(OC)=CC2=O)[C@@H]1O.
What is the InChIKey of (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
The InChIKey is SKEUGZDXKBWRDD-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-19(5-2)18(23)17(21-11-13(24-3)9-16(21)22)14-8-12(10-20)6-7-15(14)25-19/h6-9,17-18,23H,4-5,11H2,1-3H3/t17-,18+/m1/s1.
What are the key properties of (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile?
(3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile has a molecular weight of 342.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2,2-diethyl-3-hydroxy-4-(3-methoxy-5-oxo-2H-pyrrol-1-yl)-3,4-dihydrochromene-6-carbonitrile is sourced from PubChem (CID 67924149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).