4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile

C22H22ClN3O — CID 19616758

IUPAC4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)cc(C)c1Cl
InChIInChI=1S/C22H22ClN3O/c1-15-9-19(10-16(2)22(15)23)27-21-12-18(14-25)17(13-24)11-20(21)26-7-5-3-4-6-8-26/h9-12H,3-8H2,1-2H3
InChIKeyMSFUULRYKMWHCB-UHFFFAOYSA-N
MW379.89 g/mol
LogP5.87
Rot. Bonds3

About 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile

4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile (PubChem CID 19616758) has the molecular formula C22H22ClN3O and a molecular weight of 379.89 g/mol. Its IUPAC name is 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
PubChem CID19616758
Molecular FormulaC22H22ClN3O
Molecular Weight379.89 g/mol
Exact Mass379.15
IUPAC Name4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile
SMILESCc1cc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)cc(C)c1Cl
InChIInChI=1S/C22H22ClN3O/c1-15-9-19(10-16(2)22(15)23)27-21-12-18(14-25)17(13-24)11-20(21)26-7-5-3-4-6-8-26/h9-12H,3-8H2,1-2H3
InChIKeyMSFUULRYKMWHCB-UHFFFAOYSA-N
XLogP5.87
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.89
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile (CID 19616758) is 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile is Cc1cc(Oc2cc(C#N)c(C#N)cc2N2CCCCCC2)cc(C)c1Cl.
What is the InChIKey of 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
The InChIKey is MSFUULRYKMWHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O/c1-15-9-19(10-16(2)22(15)23)27-21-12-18(14-25)17(13-24)11-20(21)26-7-5-3-4-6-8-26/h9-12H,3-8H2,1-2H3.
What are the key properties of 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile?
4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile has a molecular weight of 379.89 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)-5-(4-chloro-3,5-dimethylphenoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 19616758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).