3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile

C19H16ClNO2 — CID 8977247

IUPAC3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)c(Cl)c1
InChIInChI=1S/C19H16ClNO2/c20-17-9-13(11-21)5-8-19(17)23-12-18(22)16-7-6-14-3-1-2-4-15(14)10-16/h5-10H,1-4,12H2
InChIKeyCRUPIRSPPKVZHN-UHFFFAOYSA-N
MW325.80 g/mol
LogP4.35
Rot. Bonds4

About 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile

3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile (PubChem CID 8977247) has the molecular formula C19H16ClNO2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile
PubChem CID8977247
Molecular FormulaC19H16ClNO2
Molecular Weight325.80 g/mol
Exact Mass325.09
IUPAC Name3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)c(Cl)c1
InChIInChI=1S/C19H16ClNO2/c20-17-9-13(11-21)5-8-19(17)23-12-18(22)16-7-6-14-3-1-2-4-15(14)10-16/h5-10H,1-4,12H2
InChIKeyCRUPIRSPPKVZHN-UHFFFAOYSA-N
XLogP4.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(2-chloro-4-formylphenoxy)acetyl]benzonitrile
CID 62032745
2-(2,6-dichlorophenoxy)-1-(2,3-dihydro-1H-inden-5-yl)ethanone
CID 63567111
3-chloro-4-[2-(2-methylphenyl)-2-oxoethoxy]benzonitrile
CID 60971514
2-(4-iodophenoxy)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 2953479
2-(2-chloro-4-cyanophenoxy)-N-propan-2-ylacetamide
CID 8976290
3-chloro-4-(2,3-dichloroprop-2-enoxy)benzonitrile
CID 79168432
4-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethoxy]-3-methoxybenzonitrile
CID 17495476
3-[2-(4-chlorophenyl)-2-oxoethoxy]-4-methylbenzonitrile
CID 103760383
4-(2-bromoprop-2-enoxy)-3-chlorobenzonitrile
CID 60561510
3-chloro-4-(3-oxo-3-phenylpropoxy)benzonitrile
CID 116692131
(E)-4-(2-chloro-4-cyanophenoxy)-3-methylbut-2-enoic acid
CID 55236523
4-[2-(3-chlorophenyl)-2-oxoethoxy]-3-fluorobenzonitrile
CID 103793495

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile (CID 8977247) is 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile is N#Cc1ccc(OCC(=O)c2ccc3c(c2)CCCC3)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile?
The InChIKey is CRUPIRSPPKVZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO2/c20-17-9-13(11-21)5-8-19(17)23-12-18(22)16-7-6-14-3-1-2-4-15(14)10-16/h5-10H,1-4,12H2.
What are the key properties of 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile?
3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile has a molecular weight of 325.80 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethoxy]benzonitrile is sourced from PubChem (CID 8977247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).