2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile

C34H24N2O4 — CID 170296414

IUPAC2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
SMILESCOc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1
InChIInChI=1S/C34H24N2O4/c1-23-5-3-6-32(30(23)21-35)38-27-13-9-24(10-14-27)25-11-15-28(16-12-25)39-33-7-4-8-34(31(33)22-36)40-29-19-17-26(37-2)18-20-29/h3-20H,1-2H3
InChIKeyPSWJHIDLBSHREM-UHFFFAOYSA-N
MW524.58 g/mol
LogP8.79
Rot. Bonds8

About 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile

2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile (PubChem CID 170296414) has the molecular formula C34H24N2O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
PubChem CID170296414
Molecular FormulaC34H24N2O4
Molecular Weight524.58 g/mol
Exact Mass524.17
IUPAC Name2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
SMILESCOc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1
InChIInChI=1S/C34H24N2O4/c1-23-5-3-6-32(30(23)21-35)38-27-13-9-24(10-14-27)25-11-15-28(16-12-25)39-33-7-4-8-34(31(33)22-36)40-29-19-17-26(37-2)18-20-29/h3-20H,1-2H3
InChIKeyPSWJHIDLBSHREM-UHFFFAOYSA-N
XLogP8.79
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.58
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile with MolForge

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Related Compounds

2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
CID 59383233
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
CID 160793966
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 161234578
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
CID 155642413
2,6-diphenoxybenzonitrile
CID 71353957
2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
CID 58185886
methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
CID 70429042
2-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]phenoxy]-6-[4-[4-(3-chloro-2-cyanophenoxy)phenyl]sulfonylphenoxy]benzonitrile
CID 21062512
2-(methoxymethoxy)-6-methylbenzonitrile
CID 58963842
2-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[2-cyano-3-[4-[4-[4-(4-hydroxyphenyl)phenyl]peroxyphenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]phenoxy]phenyl]phenoxy]-6-[4-[4-(2-cyanophenoxy)phenyl]phenoxy]benzonitrile
CID 173381591
2-fluoro-6-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]benzonitrile
CID 51202751

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile (CID 170296414) is 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile is COc1ccc(Oc2cccc(Oc3ccc(-c4ccc(Oc5cccc(C)c5C#N)cc4)cc3)c2C#N)cc1.
What is the InChIKey of 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?
The InChIKey is PSWJHIDLBSHREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O4/c1-23-5-3-6-32(30(23)21-35)38-27-13-9-24(10-14-27)25-11-15-28(16-12-25)39-33-7-4-8-34(31(33)22-36)40-29-19-17-26(37-2)18-20-29/h3-20H,1-2H3.
What are the key properties of 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile?
2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile has a molecular weight of 524.58 g/mol, XLogP of 8.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 170296414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).