4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile

C27H21NO5 — CID 130209313

IUPAC4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile
SMILESN#Cc1ccc(OC(Oc2ccccc2)Oc2ccc(OCOc3ccccc3)cc2)cc1
InChIInChI=1S/C27H21NO5/c28-19-21-11-13-25(14-12-21)32-27(31-24-9-5-2-6-10-24)33-26-17-15-23(16-18-26)30-20-29-22-7-3-1-4-8-22/h1-18,27H,20H2
InChIKeyXHAYMRBHBOTNKO-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.79
Rot. Bonds10

About 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile

4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile (PubChem CID 130209313) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile
PubChem CID130209313
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Name4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile
SMILESN#Cc1ccc(OC(Oc2ccccc2)Oc2ccc(OCOc3ccccc3)cc2)cc1
InChIInChI=1S/C27H21NO5/c28-19-21-11-13-25(14-12-21)32-27(31-24-9-5-2-6-10-24)33-26-17-15-23(16-18-26)30-20-29-22-7-3-1-4-8-22/h1-18,27H,20H2
InChIKeyXHAYMRBHBOTNKO-UHFFFAOYSA-N
XLogP5.79
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]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

2-(4-cyanophenoxy)-N-methyl-N-(2-phenoxyethyl)propanamide
CID 51156822
(2S)-2-(4-cyanophenoxy)propanoic acid
CID 7127729
4-(2-amino-1-phenylethoxy)benzonitrile
CID 55017587
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
4-[1-(4-phenylmethoxyphenyl)ethoxy]benzonitrile
CID 19918506
(2R)-2-(4-cyanophenoxy)-N-methyl-N-phenylpropanamide
CID 40566840
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
4-[(4,6-diphenoxy-1,3,5-triazin-2-yl)oxy]benzonitrile
CID 162501099
(4-cyanophenyl) phenyl sulfite
CID 71336896
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-(1-oxo-1-phenylbutan-2-yl)oxybenzonitrile
CID 62030456
(2R)-2-(4-cyanophenoxy)-N-phenylpropanamide
CID 7503300

Frequently Asked Questions

What is the IUPAC name of 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile?
The IUPAC name of 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile (CID 130209313) is 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile.
What is the SMILES notation for 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile?
The canonical SMILES for 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile is N#Cc1ccc(OC(Oc2ccccc2)Oc2ccc(OCOc3ccccc3)cc2)cc1.
What is the InChIKey of 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile?
The InChIKey is XHAYMRBHBOTNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c28-19-21-11-13-25(14-12-21)32-27(31-24-9-5-2-6-10-24)33-26-17-15-23(16-18-26)30-20-29-22-7-3-1-4-8-22/h1-18,27H,20H2.
What are the key properties of 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile?
4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile has a molecular weight of 439.47 g/mol, XLogP of 5.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[phenoxy-[4-(phenoxymethoxy)phenoxy]methoxy]benzonitrile is sourced from PubChem (CID 130209313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).