3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile

C20H12N4O — CID 3350776

IUPAC3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
SMILESN#CC1(C#N)C(c2cccc(OCc3ccccc3)c2)C1(C#N)C#N
InChIInChI=1S/C20H12N4O/c21-11-19(12-22)18(20(19,13-23)14-24)16-7-4-8-17(9-16)25-10-15-5-2-1-3-6-15/h1-9,18H,10H2
InChIKeyKLOICNQFEYDGHY-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.43
Rot. Bonds4

About 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile

3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile (PubChem CID 3350776) has the molecular formula C20H12N4O and a molecular weight of 324.34 g/mol. Its IUPAC name is 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile.

Molecular Properties

Compound Name3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
PubChem CID3350776
Molecular FormulaC20H12N4O
Molecular Weight324.34 g/mol
Exact Mass324.10
IUPAC Name3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile
SMILESN#CC1(C#N)C(c2cccc(OCc3ccccc3)c2)C1(C#N)C#N
InChIInChI=1S/C20H12N4O/c21-11-19(12-22)18(20(19,13-23)14-24)16-7-4-8-17(9-16)25-10-15-5-2-1-3-6-15/h1-9,18H,10H2
InChIKeyKLOICNQFEYDGHY-UHFFFAOYSA-N
XLogP3.43
TPSA104.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_cyano_A(23)', 'substructure': 'N/A'}

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Related Compounds

[3,9-dibenzyl-5,7,11-tris(hydroxymethyl)-6,12-bis(3-phenylmethoxyphenyl)-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-1-yl]methanol
CID 25108415
(1S,5R,6S)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azoniabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982442
(1S,5R,6R)-2-amino-4,4-diethoxy-6-(3-phenylmethoxyphenyl)-3-azabicyclo[3.1.0]hex-2-ene-1,5-dicarbonitrile
CID 7982373
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
1-phenylmethoxy-3-propylbenzene
CID 58977798
2-methyl-N-[(3-phenylmethoxyphenyl)methyl]propan-2-amine
CID 4721452
CID 57452903
CID 57452903
(2R)-2-(3-phenylmethoxyphenyl)-1,3-thiazolidine
CID 93068855
1-fluoro-4-[(3-phenylmethoxyphenoxy)methyl]benzene
CID 57107453
CID 57238609
CID 57238609
(4S)-2-methyl-5-oxo-4-(3-phenylmethoxyphenyl)-1,4-dihydroindeno[1,2-b]pyridine-3-carbonitrile
CID 32641017

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The IUPAC name of 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile (CID 3350776) is 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile.
What is the SMILES notation for 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The canonical SMILES for 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile is N#CC1(C#N)C(c2cccc(OCc3ccccc3)c2)C1(C#N)C#N.
What is the InChIKey of 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
The InChIKey is KLOICNQFEYDGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O/c21-11-19(12-22)18(20(19,13-23)14-24)16-7-4-8-17(9-16)25-10-15-5-2-1-3-6-15/h1-9,18H,10H2.
What are the key properties of 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile?
3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile has a molecular weight of 324.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenylmethoxyphenyl)cyclopropane-1,1,2,2-tetracarbonitrile is sourced from PubChem (CID 3350776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).