4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile

C30H21N3O3 — CID 86665956

IUPAC4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C30H21N3O3/c31-19-21-7-11-25(12-8-21)35-27-16-24(17-28(18-27)36-26-13-9-22(20-32)10-14-26)30(34)33-15-3-5-23-4-1-2-6-29(23)33/h1-2,4,6-14,16-18H,3,5,15H2
InChIKeyQLRVZOPVWNCXST-UHFFFAOYSA-N
MW471.52 g/mol
LogP6.61
Rot. Bonds5

About 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile

4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile (PubChem CID 86665956) has the molecular formula C30H21N3O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile
PubChem CID86665956
Molecular FormulaC30H21N3O3
Molecular Weight471.52 g/mol
Exact Mass471.16
IUPAC Name4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile
SMILESN#Cc1ccc(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)N3CCCc4ccccc43)c2)cc1
InChIInChI=1S/C30H21N3O3/c31-19-21-7-11-25(12-8-21)35-27-16-24(17-28(18-27)36-26-13-9-22(20-32)10-14-26)30(34)33-15-3-5-23-4-1-2-6-29(23)33/h1-2,4,6-14,16-18H,3,5,15H2
InChIKeyQLRVZOPVWNCXST-UHFFFAOYSA-N
XLogP6.61
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dimethyl-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzonitrile
CID 21083240
3,4-dihydro-2H-quinolin-1-yl-(3-methoxyphenyl)methanone
CID 755245
2,3-dihydroindol-1-yl-(3,5-dimethoxyphenyl)methanone
CID 687165
4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-nitrobenzonitrile
CID 23119875
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
4-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 16540669
3,4-dihydro-2H-quinolin-1-yl-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 10362298
4-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17440794
2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-N-(4-phenoxyphenyl)acetamide
CID 108505566
3,4-dihydro-2H-quinolin-1-yl-(1-methylpyrrol-3-yl)methanone
CID 110762715

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile?
The IUPAC name of 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile (CID 86665956) is 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile is N#Cc1ccc(Oc2cc(Oc3ccc(C#N)cc3)cc(C(=O)N3CCCc4ccccc43)c2)cc1.
What is the InChIKey of 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile?
The InChIKey is QLRVZOPVWNCXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N3O3/c31-19-21-7-11-25(12-8-21)35-27-16-24(17-28(18-27)36-26-13-9-22(20-32)10-14-26)30(34)33-15-3-5-23-4-1-2-6-29(23)33/h1-2,4,6-14,16-18H,3,5,15H2.
What are the key properties of 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile?
4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile has a molecular weight of 471.52 g/mol, XLogP of 6.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-cyanophenoxy)-5-(3,4-dihydro-2H-quinoline-1-carbonyl)phenoxy]benzonitrile is sourced from PubChem (CID 86665956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).