(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one

C19H17NO2 — CID 51431106

IUPAC(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCCc1c(C(=O)/C=C/c2cccnc2)oc2ccc(C)cc12
InChIInChI=1S/C19H17NO2/c1-3-15-16-11-13(2)6-9-18(16)22-19(15)17(21)8-7-14-5-4-10-20-12-14/h4-12H,3H2,1-2H3/b8-7+
InChIKeySOMCDJKYYNUZMZ-BQYQJAHWSA-N
MW291.35 g/mol
LogP4.59
Rot. Bonds4

About (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one

(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one (PubChem CID 51431106) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one
PubChem CID51431106
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one
SMILESCCc1c(C(=O)/C=C/c2cccnc2)oc2ccc(C)cc12
InChIInChI=1S/C19H17NO2/c1-3-15-16-11-13(2)6-9-18(16)22-19(15)17(21)8-7-14-5-4-10-20-12-14/h4-12H,3H2,1-2H3/b8-7+
InChIKeySOMCDJKYYNUZMZ-BQYQJAHWSA-N
XLogP4.59
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one (CID 51431106) is (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one is CCc1c(C(=O)/C=C/c2cccnc2)oc2ccc(C)cc12.
What is the InChIKey of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one?
The InChIKey is SOMCDJKYYNUZMZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H17NO2/c1-3-15-16-11-13(2)6-9-18(16)22-19(15)17(21)8-7-14-5-4-10-20-12-14/h4-12H,3H2,1-2H3/b8-7+.
What are the key properties of (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one?
(E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one has a molecular weight of 291.35 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethyl-5-methyl-1-benzofuran-2-yl)-3-pyridin-3-ylprop-2-en-1-one is sourced from PubChem (CID 51431106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).