4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile

C17H15NO3 — CID 19989628

IUPAC4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C17H15NO3/c18-11-13-1-3-14(4-2-13)12-21-16-7-5-15(6-8-16)17-19-9-10-20-17/h1-8,17H,9-10,12H2
InChIKeyAMDFRVAUDAZWBD-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.18
Rot. Bonds4

About 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile

4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile (PubChem CID 19989628) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile
PubChem CID19989628
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc(C3OCCO3)cc2)cc1
InChIInChI=1S/C17H15NO3/c18-11-13-1-3-14(4-2-13)12-21-16-7-5-15(6-8-16)17-19-9-10-20-17/h1-8,17H,9-10,12H2
InChIKeyAMDFRVAUDAZWBD-UHFFFAOYSA-N
XLogP3.18
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(4-iodophenoxy)methyl]benzonitrile
CID 7694615
4-[[4-(bromomethyl)phenoxy]methyl]benzonitrile
CID 43141537
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 2089139
4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
[3-[[4-(1,3-dioxolan-2-yl)phenyl]methoxy]phenyl]-phenylmethanone
CID 71113242
4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)benzonitrile
CID 61398915
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
2-[4-[2-(4-methylphenoxy)ethoxy]phenyl]-1,3-dioxolane
CID 19989572
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile (CID 19989628) is 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(C3OCCO3)cc2)cc1.
What is the InChIKey of 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile?
The InChIKey is AMDFRVAUDAZWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c18-11-13-1-3-14(4-2-13)12-21-16-7-5-15(6-8-16)17-19-9-10-20-17/h1-8,17H,9-10,12H2.
What are the key properties of 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile?
4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-dioxolan-2-yl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 19989628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).