6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile

C22H19N3O — CID 141484176

IUPAC6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile
SMILESCCCCc1cc2c(C#N)c(C#N)cnc2cc1OCc1ccccc1
InChIInChI=1S/C22H19N3O/c1-2-3-9-17-10-19-20(13-24)18(12-23)14-25-21(19)11-22(17)26-15-16-7-5-4-6-8-16/h4-8,10-11,14H,2-3,9,15H2,1H3
InChIKeyQPTSZTLVEIPGFQ-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.90
Rot. Bonds6

About 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile

6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile (PubChem CID 141484176) has the molecular formula C22H19N3O and a molecular weight of 341.41 g/mol. Its IUPAC name is 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile.

Molecular Properties

Compound Name6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile
PubChem CID141484176
Molecular FormulaC22H19N3O
Molecular Weight341.41 g/mol
Exact Mass341.15
IUPAC Name6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile
SMILESCCCCc1cc2c(C#N)c(C#N)cnc2cc1OCc1ccccc1
InChIInChI=1S/C22H19N3O/c1-2-3-9-17-10-19-20(13-24)18(12-23)14-25-21(19)11-22(17)26-15-16-7-5-4-6-8-16/h4-8,10-11,14H,2-3,9,15H2,1H3
InChIKeyQPTSZTLVEIPGFQ-UHFFFAOYSA-N
XLogP4.90
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-butyl-4-chloro-7-phenylmethoxyquinoline
CID 22641406
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-phenylmethoxybenzonitrile;propane
CID 142369146
3-phenylmethoxynaphthalene-2-carbonitrile
CID 86260131
4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile;ethane
CID 142143781
1-butyl-4-phenylmethoxy-2-propoxybenzene
CID 139774121
3-butyl-4-[(4-phenylphenyl)methoxy]quinoline
CID 142641019
4-butyl-6-(ethylperoxymethyl)quinoline-3-carbonitrile
CID 89208488
4-chloro-7-(2-morpholin-4-ylethoxy)-6-phenylmethoxyquinoline-3-carbonitrile
CID 21035033
4-chloro-7-(3-chloropropyl)-6-methoxyquinoline-3-carbonitrile
CID 141337550
4-phenylmethoxynaphthalene-1-carbonitrile
CID 23318695
2-methyl-4-phenylmethoxy-1H-indole-7-carbonitrile
CID 174993082

Frequently Asked Questions

What is the IUPAC name of 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile?
The IUPAC name of 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile (CID 141484176) is 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile.
What is the SMILES notation for 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile?
The canonical SMILES for 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile is CCCCc1cc2c(C#N)c(C#N)cnc2cc1OCc1ccccc1.
What is the InChIKey of 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile?
The InChIKey is QPTSZTLVEIPGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O/c1-2-3-9-17-10-19-20(13-24)18(12-23)14-25-21(19)11-22(17)26-15-16-7-5-4-6-8-16/h4-8,10-11,14H,2-3,9,15H2,1H3.
What are the key properties of 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile?
6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile has a molecular weight of 341.41 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-7-phenylmethoxyquinoline-3,4-dicarbonitrile is sourced from PubChem (CID 141484176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).