(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile

C20H24N2O4 — CID 18644276

IUPAC(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCCC[C@@H]1Oc2ccc(C#N)cc2C(N2CC(OCC)=CC2=O)[C@H]1O
InChIInChI=1S/C20H24N2O4/c1-3-5-6-17-20(24)19(22-12-14(25-4-2)10-18(22)23)15-9-13(11-21)7-8-16(15)26-17/h7-10,17,19-20,24H,3-6,12H2,1-2H3/t17-,19?,20-/m0/s1
InChIKeyZPSCJIAFWVGKOL-SPFPWHRZSA-N
MW356.42 g/mol
LogP2.67
Rot. Bonds6

About (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile

(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile (PubChem CID 18644276) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile
PubChem CID18644276
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCCC[C@@H]1Oc2ccc(C#N)cc2C(N2CC(OCC)=CC2=O)[C@H]1O
InChIInChI=1S/C20H24N2O4/c1-3-5-6-17-20(24)19(22-12-14(25-4-2)10-18(22)23)15-9-13(11-21)7-8-16(15)26-17/h7-10,17,19-20,24H,3-6,12H2,1-2H3/t17-,19?,20-/m0/s1
InChIKeyZPSCJIAFWVGKOL-SPFPWHRZSA-N
XLogP2.67
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile?
The IUPAC name of (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile (CID 18644276) is (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile.
What is the SMILES notation for (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile?
The canonical SMILES for (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile is CCCC[C@@H]1Oc2ccc(C#N)cc2C(N2CC(OCC)=CC2=O)[C@H]1O.
What is the InChIKey of (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile?
The InChIKey is ZPSCJIAFWVGKOL-SPFPWHRZSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-3-5-6-17-20(24)19(22-12-14(25-4-2)10-18(22)23)15-9-13(11-21)7-8-16(15)26-17/h7-10,17,19-20,24H,3-6,12H2,1-2H3/t17-,19?,20-/m0/s1.
What are the key properties of (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile?
(2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile has a molecular weight of 356.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-butyl-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-3-hydroxy-3,4-dihydro-2H-chromene-6-carbonitrile is sourced from PubChem (CID 18644276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).