(2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

C16H13NO2 — CID 10264163

IUPAC(2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cccc2c1C/C(=C\c1ccncc1)C2=O
InChIInChI=1S/C16H13NO2/c1-19-15-4-2-3-13-14(15)10-12(16(13)18)9-11-5-7-17-8-6-11/h2-9H,10H2,1H3/b12-9+
InChIKeyPBLNUULCDSCFID-FMIVXFBMSA-N
MW251.29 g/mol
LogP2.91
Rot. Bonds2

About (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one

(2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (PubChem CID 10264163) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
PubChem CID10264163
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name(2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
SMILESCOc1cccc2c1C/C(=C\c1ccncc1)C2=O
InChIInChI=1S/C16H13NO2/c1-19-15-4-2-3-13-14(15)10-12(16(13)18)9-11-5-7-17-8-6-11/h2-9H,10H2,1H3/b12-9+
InChIKeyPBLNUULCDSCFID-FMIVXFBMSA-N
XLogP2.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.91
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

3-{[(1E)-5-methoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539769
(3-Pyridylmethylene)indane 11b
CID 6539770
(3-Pyridylmethylene)indane 26a
CID 6539776
(2E)-5-Methoxy-2-(pyridin-3-ylmethylidene)-2,3-dihydro-1Hinden-1-one (11b)
CID 122172776
2-[(1-Benzyl-3-bromopyridin-1-ium-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one bromide
CID 118557808
1-(2,4-Dimethoxyphenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5720628
(E)-1-(6-Methoxynaphthalen-2-yl)-3-pyridin-3-ylprop-2-en-1-one
CID 13615899
(4-Methoxyphenyl)-2-pyridinylmethanone
CID 80559
Dilmefone
CID 6445006
(4-Pyridylmethylene)indane 12a
CID 6539796
4-{[(1Z)-5-methoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539797
4-{[(1E)-6-methoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539800

Frequently Asked Questions

What is the IUPAC name of (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one (CID 10264163) is (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is COc1cccc2c1C/C(=C\c1ccncc1)C2=O.
What is the InChIKey of (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
The InChIKey is PBLNUULCDSCFID-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H13NO2/c1-19-15-4-2-3-13-14(15)10-12(16(13)18)9-11-5-7-17-8-6-11/h2-9H,10H2,1H3/b12-9+.
What are the key properties of (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one?
(2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-methoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 10264163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).