4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile

C21H19NO4 — CID 54608791

IUPAC4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
SMILESCc1cc2occ(/C=C\C3=C(C#N)C(=O)OC(C)(C)C3)c(=O)c2cc1C
InChIInChI=1S/C21H19NO4/c1-12-7-16-18(8-13(12)2)25-11-15(19(16)23)6-5-14-9-21(3,4)26-20(24)17(14)10-22/h5-8,11H,9H2,1-4H3/b6-5-
InChIKeyLSILKQZNMPNOLG-WAYWQWQTSA-N
MW349.39 g/mol
LogP3.97
Rot. Bonds2

About 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile

4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile (PubChem CID 54608791) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile.

Molecular Properties

Compound Name4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
PubChem CID54608791
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC Name4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile
SMILESCc1cc2occ(/C=C\C3=C(C#N)C(=O)OC(C)(C)C3)c(=O)c2cc1C
InChIInChI=1S/C21H19NO4/c1-12-7-16-18(8-13(12)2)25-11-15(19(16)23)6-5-14-9-21(3,4)26-20(24)17(14)10-22/h5-8,11H,9H2,1-4H3/b6-5-
InChIKeyLSILKQZNMPNOLG-WAYWQWQTSA-N
XLogP3.97
TPSA80.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile?
The IUPAC name of 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile (CID 54608791) is 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile.
What is the SMILES notation for 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile?
The canonical SMILES for 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile is Cc1cc2occ(/C=C\C3=C(C#N)C(=O)OC(C)(C)C3)c(=O)c2cc1C.
What is the InChIKey of 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile?
The InChIKey is LSILKQZNMPNOLG-WAYWQWQTSA-N. The full InChI is InChI=1S/C21H19NO4/c1-12-7-16-18(8-13(12)2)25-11-15(19(16)23)6-5-14-9-21(3,4)26-20(24)17(14)10-22/h5-8,11H,9H2,1-4H3/b6-5-.
What are the key properties of 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile?
4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile has a molecular weight of 349.39 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-2-(6,7-dimethyl-4-oxochromen-3-yl)ethenyl]-2,2-dimethyl-6-oxo-3H-pyran-5-carbonitrile is sourced from PubChem (CID 54608791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).