1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one

C20H19NO3 — CID 77146054

IUPAC1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccccn2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C20H19NO3/c1-20(2)12-11-16-18(23-3)10-8-15(19(16)24-20)17(22)9-7-14-6-4-5-13-21-14/h4-13H,1-3H3
InChIKeyUCXPFDAETRBWHL-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.17
Rot. Bonds4

About 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one

1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one (PubChem CID 77146054) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
PubChem CID77146054
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one
SMILESCOc1ccc(C(=O)C=Cc2ccccn2)c2c1C=CC(C)(C)O2
InChIInChI=1S/C20H19NO3/c1-20(2)12-11-16-18(23-3)10-8-15(19(16)24-20)17(22)9-7-14-6-4-5-13-21-14/h4-13H,1-3H3
InChIKeyUCXPFDAETRBWHL-UHFFFAOYSA-N
XLogP4.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one?
The IUPAC name of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one (CID 77146054) is 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one.
What is the SMILES notation for 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one?
The canonical SMILES for 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccccn2)c2c1C=CC(C)(C)O2.
What is the InChIKey of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one?
The InChIKey is UCXPFDAETRBWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3/c1-20(2)12-11-16-18(23-3)10-8-15(19(16)24-20)17(22)9-7-14-6-4-5-13-21-14/h4-13H,1-3H3.
What are the key properties of 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one?
1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one has a molecular weight of 321.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-2,2-dimethylchromen-8-yl)-3-pyridin-2-ylprop-2-en-1-one is sourced from PubChem (CID 77146054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).