(7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one

C17H13NO2 — CID 171345536

IUPAC(7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one
SMILESO=C1/C(=C/c2ccncc2)Cc2ccc3c(c21)CCO3
InChIInChI=1S/C17H13NO2/c19-17-13(9-11-3-6-18-7-4-11)10-12-1-2-15-14(16(12)17)5-8-20-15/h1-4,6-7,9H,5,8,10H2/b13-9+
InChIKeyRHANGHLZQDJNJP-UKTHLTGXSA-N
MW263.30 g/mol
LogP2.84
Rot. Bonds1

About (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one

(7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one (PubChem CID 171345536) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one.

Molecular Properties

Compound Name(7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one
PubChem CID171345536
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name(7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one
SMILESO=C1/C(=C/c2ccncc2)Cc2ccc3c(c21)CCO3
InChIInChI=1S/C17H13NO2/c19-17-13(9-11-3-6-18-7-4-11)10-12-1-2-15-14(16(12)17)5-8-20-15/h1-4,6-7,9H,5,8,10H2/b13-9+
InChIKeyRHANGHLZQDJNJP-UKTHLTGXSA-N
XLogP2.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.84
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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Related Compounds

Uccf-029
CID 3163532
(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
4-(2-Benzofuranyl)pyridine
CID 65590
Inicarone
CID 65811
(2E)-5-Methoxy-2-(pyridin-2-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11d)
CID 122172777
ST51003480
CID 5336233
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 9850007
AS2QT83Y3Z
CID 10112210
1-Benzyl-4-(5,6-dimethoxy-1-oxoindan-2-YL)methylpyridinium bromide
CID 10204472
2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)-3H-inden-1-one
CID 10625774
2-(3-Cyclopentyloxy-4-methoxyphenyl)-5-ethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 10648088

Frequently Asked Questions

What is the IUPAC name of (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
The IUPAC name of (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one (CID 171345536) is (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one.
What is the SMILES notation for (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
The canonical SMILES for (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one is O=C1/C(=C/c2ccncc2)Cc2ccc3c(c21)CCO3.
What is the InChIKey of (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
The InChIKey is RHANGHLZQDJNJP-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H13NO2/c19-17-13(9-11-3-6-18-7-4-11)10-12-1-2-15-14(16(12)17)5-8-20-15/h1-4,6-7,9H,5,8,10H2/b13-9+.
What are the key properties of (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one?
(7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one has a molecular weight of 263.30 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-(pyridin-4-ylmethylidene)-2,6-dihydro-1H-cyclopenta[e][1]benzofuran-8-one is sourced from PubChem (CID 171345536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).