2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile

C29H20N2O3 — CID 155642413

IUPAC2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(C)c4C#N)cc3)cc2)c1C#N
InChIInChI=1S/C29H20N2O3/c1-19-5-3-7-27(25(19)17-30)33-23-13-9-21(10-14-23)29(32)22-11-15-24(16-12-22)34-28-8-4-6-20(2)26(28)18-31/h3-16H,1-2H3
InChIKeyFWSFDKLECWALJD-UHFFFAOYSA-N
MW444.49 g/mol
LogP6.86
Rot. Bonds6

About 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile

2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile (PubChem CID 155642413) has the molecular formula C29H20N2O3 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
PubChem CID155642413
Molecular FormulaC29H20N2O3
Molecular Weight444.49 g/mol
Exact Mass444.15
IUPAC Name2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile
SMILESCc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(C)c4C#N)cc3)cc2)c1C#N
InChIInChI=1S/C29H20N2O3/c1-19-5-3-7-27(25(19)17-30)33-23-13-9-21(10-14-23)29(32)22-11-15-24(16-12-22)34-28-8-4-6-20(2)26(28)18-31/h3-16H,1-2H3
InChIKeyFWSFDKLECWALJD-UHFFFAOYSA-N
XLogP6.86
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.49
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-cyano-3-(4-methoxycarbonylphenoxy)phenoxy]benzoate
CID 167528549
[4-[3-(4-acetyloxyphenoxy)-2-cyanophenoxy]phenyl] acetate
CID 70429042
2-[4-(4-methoxyphenyl)phenoxy]-6-methylbenzonitrile
CID 59383233
2-[4-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]phenoxy]-6-methylbenzonitrile
CID 170296414
methyl 4-(2,3-dicyanophenoxy)benzoate
CID 902671
ethane;methane;2-[4-[(4-methoxyphenyl)methyl]phenoxy]-6-methylbenzonitrile
CID 160793966
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
2-[4-[2-[4-[2-cyano-3-(4-methoxyphenoxy)phenoxy]phenyl]propan-2-yl]phenoxy]-6-methylbenzonitrile;methanesulfonic acid
CID 161234578
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
2,6-diphenoxybenzonitrile
CID 71353957

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile?
The IUPAC name of 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile (CID 155642413) is 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile.
What is the SMILES notation for 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile?
The canonical SMILES for 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile is Cc1cccc(Oc2ccc(C(=O)c3ccc(Oc4cccc(C)c4C#N)cc3)cc2)c1C#N.
What is the InChIKey of 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile?
The InChIKey is FWSFDKLECWALJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O3/c1-19-5-3-7-27(25(19)17-30)33-23-13-9-21(10-14-23)29(32)22-11-15-24(16-12-22)34-28-8-4-6-20(2)26(28)18-31/h3-16H,1-2H3.
What are the key properties of 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile?
2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile has a molecular weight of 444.49 g/mol, XLogP of 6.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-cyano-3-methylphenoxy)benzoyl]phenoxy]-6-methylbenzonitrile is sourced from PubChem (CID 155642413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).