(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one

C20H21NO3 — CID 159300255

IUPAC(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C20H21NO3/c1-14(11-15(2)22)3-4-16-5-8-20(21-13-16)24-18-6-7-19-17(12-18)9-10-23-19/h3-8,12-14H,9-11H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyLBFXEMNIUYOZGW-XGACYXMMSA-N
MW323.39 g/mol
LogP4.44
Rot. Bonds6

About (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one

(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one (PubChem CID 159300255) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one.

Molecular Properties

Compound Name(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
PubChem CID159300255
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one
SMILESCC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc3c(c2)CCO3)nc1
InChIInChI=1S/C20H21NO3/c1-14(11-15(2)22)3-4-16-5-8-20(21-13-16)24-18-6-7-19-17(12-18)9-10-23-19/h3-8,12-14H,9-11H2,1-2H3/b4-3+/t14-/m0/s1
InChIKeyLBFXEMNIUYOZGW-XGACYXMMSA-N
XLogP4.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The IUPAC name of (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one (CID 159300255) is (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one.
What is the SMILES notation for (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The canonical SMILES for (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one is CC(=O)C[C@@H](C)/C=C/c1ccc(Oc2ccc3c(c2)CCO3)nc1.
What is the InChIKey of (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
The InChIKey is LBFXEMNIUYOZGW-XGACYXMMSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(11-15(2)22)3-4-16-5-8-20(21-13-16)24-18-6-7-19-17(12-18)9-10-23-19/h3-8,12-14H,9-11H2,1-2H3/b4-3+/t14-/m0/s1.
What are the key properties of (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one?
(E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one has a molecular weight of 323.39 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R)-6-[6-(2,3-dihydro-1-benzofuran-5-yloxy)-3-pyridinyl]-4-methylhex-5-en-2-one is sourced from PubChem (CID 159300255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).