[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

C20H22N2O5 — CID 19982657

IUPAC[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCCOC1=CC(=O)N(C2c3cc(C#N)ccc3OC(C)(C)C2OC(C)=O)C1
InChIInChI=1S/C20H22N2O5/c1-5-25-14-9-17(24)22(11-14)18-15-8-13(10-21)6-7-16(15)27-20(3,4)19(18)26-12(2)23/h6-9,18-19H,5,11H2,1-4H3
InChIKeyUYPDAUGHLLGFJS-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.46
Rot. Bonds4

About [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate

[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (PubChem CID 19982657) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.

Molecular Properties

Compound Name[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
PubChem CID19982657
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
SMILESCCOC1=CC(=O)N(C2c3cc(C#N)ccc3OC(C)(C)C2OC(C)=O)C1
InChIInChI=1S/C20H22N2O5/c1-5-25-14-9-17(24)22(11-14)18-15-8-13(10-21)6-7-16(15)27-20(3,4)19(18)26-12(2)23/h6-9,18-19H,5,11H2,1-4H3
InChIKeyUYPDAUGHLLGFJS-UHFFFAOYSA-N
XLogP2.46
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The IUPAC name of [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate (CID 19982657) is [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate.
What is the SMILES notation for [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The canonical SMILES for [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is CCOC1=CC(=O)N(C2c3cc(C#N)ccc3OC(C)(C)C2OC(C)=O)C1.
What is the InChIKey of [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
The InChIKey is UYPDAUGHLLGFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-5-25-14-9-17(24)22(11-14)18-15-8-13(10-21)6-7-16(15)27-20(3,4)19(18)26-12(2)23/h6-9,18-19H,5,11H2,1-4H3.
What are the key properties of [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate?
[6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate has a molecular weight of 370.41 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyano-4-(3-ethoxy-5-oxo-2H-pyrrol-1-yl)-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate is sourced from PubChem (CID 19982657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).