4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile

C15H14NO4P — CID 10017840

IUPAC4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
SMILESCOc1ccc(OP(C)(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H14NO4P/c1-18-13-7-9-15(10-8-13)20-21(2,17)19-14-5-3-12(11-16)4-6-14/h3-10H,1-2H3
InChIKeyZBGHOENXMLBBAT-UHFFFAOYSA-N
MW303.25 g/mol
LogP3.85
Rot. Bonds5

About 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile

4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile (PubChem CID 10017840) has the molecular formula C15H14NO4P and a molecular weight of 303.25 g/mol. Its IUPAC name is 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile.

Molecular Properties

Compound Name4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
PubChem CID10017840
Molecular FormulaC15H14NO4P
Molecular Weight303.25 g/mol
Exact Mass303.07
IUPAC Name4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile
SMILESCOc1ccc(OP(C)(=O)Oc2ccc(C#N)cc2)cc1
InChIInChI=1S/C15H14NO4P/c1-18-13-7-9-15(10-8-13)20-21(2,17)19-14-5-3-12(11-16)4-6-14/h3-10H,1-2H3
InChIKeyZBGHOENXMLBBAT-UHFFFAOYSA-N
XLogP3.85
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-methoxy(13C)benzonitrile
CID 175991125
tris(4-cyanophenyl) phosphate
CID 23192181
dichloro (4-cyanophenyl) phosphate
CID 177310263
1-(4-methoxyphenoxy)pyridin-1-ium-4-carbonitrile
CID 69096634
1-N-(4-cyanophenyl)-4-N-(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050095
4-bis(4-cyanophenoxy)phosphinothioyloxybenzonitrile
CID 101396181
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354
4-[(E)-2-[3,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]benzonitrile
CID 10895981
4-[N-(4-cyanophenyl)-4-[2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethynyl]anilino]benzonitrile
CID 11039418
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 47003938
1-[ethenyl-(4-methoxyphenoxy)phosphoryl]oxy-4-methoxybenzene
CID 14641380

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile?
The IUPAC name of 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile (CID 10017840) is 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile.
What is the SMILES notation for 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile?
The canonical SMILES for 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile is COc1ccc(OP(C)(=O)Oc2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile?
The InChIKey is ZBGHOENXMLBBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO4P/c1-18-13-7-9-15(10-8-13)20-21(2,17)19-14-5-3-12(11-16)4-6-14/h3-10H,1-2H3.
What are the key properties of 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile?
4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile has a molecular weight of 303.25 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenoxy)-methylphosphoryl]oxybenzonitrile is sourced from PubChem (CID 10017840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).