2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile

C19H17NO4 — CID 58586365

IUPAC2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile
SMILESCOc1ccc2c(c1)CC(c1ccc(OC)c(C#N)c1OC)C2=O
InChIInChI=1S/C19H17NO4/c1-22-12-4-5-13-11(8-12)9-15(18(13)21)14-6-7-17(23-2)16(10-20)19(14)24-3/h4-8,15H,9H2,1-3H3
InChIKeyNOFZDIYECDSMQY-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.11
Rot. Bonds4

About 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile

2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile (PubChem CID 58586365) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile.

Molecular Properties

Compound Name2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile
PubChem CID58586365
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile
SMILESCOc1ccc2c(c1)CC(c1ccc(OC)c(C#N)c1OC)C2=O
InChIInChI=1S/C19H17NO4/c1-22-12-4-5-13-11(8-12)9-15(18(13)21)14-6-7-17(23-2)16(10-20)19(14)24-3/h4-8,15H,9H2,1-3H3
InChIKeyNOFZDIYECDSMQY-UHFFFAOYSA-N
XLogP3.11
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-6-methoxy-3-oxo-1,2-dihydroindene-2-carbaldehyde
CID 98053581
2-fluoro-5-methoxy-2,3-dihydroinden-1-one
CID 45120123
2-acetyl-5-methoxy-2,3-dihydroinden-1-one
CID 121012834
(6E)-2-methoxy-5-oxo-6-[(3,4,5-trimethoxyphenyl)methylidene]-7,8-dihydronaphthalene-1-carbonitrile
CID 155521040
2-but-3-en-2-yl-5-methoxy-2,3-dihydroinden-1-one
CID 154720213
8-(2,4-dimethoxyphenyl)-3-methoxybicyclo[4.2.0]octa-1(6),2,4-triene
CID 54445831
2-(2-chloroacetyl)-5-methoxy-2,3-dihydroinden-1-one
CID 121008324
7-methoxy-3-methyl-2,3-dihydro-1H-isoquinolin-4-one
CID 134913718
CID 174527216
CID 174527216
2-(2-hydroxyethyl)-5-methoxy-2,3-dihydroinden-1-one;5-methoxy-2,3-dihydroinden-1-one
CID 158259369
3,6-dimethoxy-10H-anthracen-9-one
CID 142018270
(3R,7R)-7-(2,3-dimethoxyphenyl)-3-hydroxy-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-2H-[1,3]thiazolo[3,2-a]pyridine-8-carbonitrile
CID 42497758

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile?
The IUPAC name of 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile (CID 58586365) is 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile.
What is the SMILES notation for 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile?
The canonical SMILES for 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile is COc1ccc2c(c1)CC(c1ccc(OC)c(C#N)c1OC)C2=O.
What is the InChIKey of 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile?
The InChIKey is NOFZDIYECDSMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-22-12-4-5-13-11(8-12)9-15(18(13)21)14-6-7-17(23-2)16(10-20)19(14)24-3/h4-8,15H,9H2,1-3H3.
What are the key properties of 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile?
2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile has a molecular weight of 323.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-3-(6-methoxy-3-oxo-1,2-dihydroinden-2-yl)benzonitrile is sourced from PubChem (CID 58586365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).