(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one

C21H17NO3 — CID 98199839

IUPAC(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cccc3cccnc13)C2
InChIInChI=1S/C21H17NO3/c1-24-18-11-15-10-16(21(23)17(15)12-19(18)25-2)9-14-6-3-5-13-7-4-8-22-20(13)14/h3-9,11-12H,10H2,1-2H3/b16-9+
InChIKeyYOECVYVSYQDGNP-CXUHLZMHSA-N
MW331.37 g/mol
LogP4.07
Rot. Bonds3

About (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one

(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one (PubChem CID 98199839) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
PubChem CID98199839
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)/C(=C/c1cccc3cccnc13)C2
InChIInChI=1S/C21H17NO3/c1-24-18-11-15-10-16(21(23)17(15)12-19(18)25-2)9-14-6-3-5-13-7-4-8-22-20(13)14/h3-9,11-12H,10H2,1-2H3/b16-9+
InChIKeyYOECVYVSYQDGNP-CXUHLZMHSA-N
XLogP4.07
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.07
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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Related Compounds

5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132
2-[2-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]phenoxy]acetic acid
CID 71827438
(2E)-5,6-dimethoxy-2-[[2-methoxy-5-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170562718
(2Z)-5,6-dimethoxy-2-[(4-pyrazol-1-ylphenyl)methylidene]-3H-inden-1-one
CID 71705478
(2E)-5,6-dimethoxy-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methylidene]-3H-inden-1-one
CID 170564733
(6E)-6-[(2,3-dimethoxyphenyl)methylidene]-5H-cyclopenta[f][1,3]benzodioxol-7-one
CID 155806484
2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 54046954
8-[[6,13,20-trimethoxy-12,19-bis(quinolin-8-ylmethoxy)-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl]oxymethyl]quinoline
CID 11285895
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2E)-2-[(2,3-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2342691
(2Z)-5,6-dimethoxy-2-[(4-nitrophenyl)methylidene]-3H-inden-1-one
CID 138858216
(2E)-2-[(2-bromo-4,5-dimethoxyphenyl)methylidene]-3H-inden-1-one
CID 2697166

Frequently Asked Questions

What is the IUPAC name of (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one?
The IUPAC name of (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one (CID 98199839) is (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one.
What is the SMILES notation for (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one?
The canonical SMILES for (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one is COc1cc2c(cc1OC)C(=O)/C(=C/c1cccc3cccnc13)C2.
What is the InChIKey of (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one?
The InChIKey is YOECVYVSYQDGNP-CXUHLZMHSA-N. The full InChI is InChI=1S/C21H17NO3/c1-24-18-11-15-10-16(21(23)17(15)12-19(18)25-2)9-14-6-3-5-13-7-4-8-22-20(13)14/h3-9,11-12H,10H2,1-2H3/b16-9+.
What are the key properties of (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one?
(2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one has a molecular weight of 331.37 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,6-dimethoxy-2-(quinolin-8-ylmethylidene)-3H-inden-1-one is sourced from PubChem (CID 98199839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).