(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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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).