3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile

C18H16N2O2 — CID 21014626

IUPAC3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(OCCCOCc2ccccc2)c1C#N
InChIInChI=1S/C18H16N2O2/c19-12-16-8-4-9-18(17(16)13-20)22-11-5-10-21-14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-11,14H2
InChIKeyMGAJZTQDZMKGAZ-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.42
Rot. Bonds7

About 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile

3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile (PubChem CID 21014626) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile
PubChem CID21014626
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile
SMILESN#Cc1cccc(OCCCOCc2ccccc2)c1C#N
InChIInChI=1S/C18H16N2O2/c19-12-16-8-4-9-18(17(16)13-20)22-11-5-10-21-14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-11,14H2
InChIKeyMGAJZTQDZMKGAZ-UHFFFAOYSA-N
XLogP3.42
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
3-[2-(2,3-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19922197
2-(3-prop-2-ynoxypropoxy)benzonitrile
CID 43289788
2-[3-[(2-bromophenyl)methoxy]propoxy]benzonitrile
CID 82808257
3-(3-phenylmethoxypropoxy)propanenitrile
CID 170395256
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
3-(2-phenoxyphenoxy)benzene-1,2-dicarbonitrile
CID 15667741
2-phenylmethoxybenzonitrile;propane
CID 142369146
2-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289686
2-(3-chloropropoxy)benzonitrile
CID 14407183
3-[4-(4-phenoxyphenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 19895074

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile (CID 21014626) is 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile is N#Cc1cccc(OCCCOCc2ccccc2)c1C#N.
What is the InChIKey of 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile?
The InChIKey is MGAJZTQDZMKGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-12-16-8-4-9-18(17(16)13-20)22-11-5-10-21-14-15-6-2-1-3-7-15/h1-4,6-9H,5,10-11,14H2.
What are the key properties of 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile?
3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile has a molecular weight of 292.34 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxypropoxy)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 21014626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).