4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile

C22H21NO3 — CID 58085304

IUPAC4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile
SMILESC=C1CC(CCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC1=O
InChIInChI=1S/C22H21NO3/c1-16-14-21(26-22(16)24)4-2-3-13-25-20-11-9-19(10-12-20)18-7-5-17(15-23)6-8-18/h5-12,21H,1-4,13-14H2
InChIKeyHDJKTXYJNOKMFB-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.65
Rot. Bonds7

About 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile

4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile (PubChem CID 58085304) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile
PubChem CID58085304
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile
SMILESC=C1CC(CCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC1=O
InChIInChI=1S/C22H21NO3/c1-16-14-21(26-22(16)24)4-2-3-13-25-20-11-9-19(10-12-20)18-7-5-17(15-23)6-8-18/h5-12,21H,1-4,13-14H2
InChIKeyHDJKTXYJNOKMFB-UHFFFAOYSA-N
XLogP4.65
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile
CID 58085334
3-methylidene-5-[9-[4-(4-methylidene-5-oxooxolan-2-yl)phenoxy]nonyl]oxolan-2-one
CID 58085322
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[4-[7-[2-[7-[4-[4-[7-[2-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenoxy]heptoxy]phenyl]benzonitrile
CID 102084171
2-[6-[4-[4-[4-[6-(oxiran-2-yl)hexoxy]phenyl]phenyl]phenoxy]hexyl]oxirane
CID 87427426
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
3-methylidene-5-pentyloxolan-2-one
CID 10583238
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
(5S)-3-methylidene-5-octyloxolan-2-one
CID 13466845
2-(bromomethyl)prop-2-enoic acid;methyl 4-[5-(4-methylidene-5-oxooxolan-2-yl)pentoxy]benzoate;methyl 4-(6-oxohexoxy)benzoate
CID 159830894
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile (CID 58085304) is 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile is C=C1CC(CCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC1=O.
What is the InChIKey of 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile?
The InChIKey is HDJKTXYJNOKMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-16-14-21(26-22(16)24)4-2-3-13-25-20-11-9-19(10-12-20)18-7-5-17(15-23)6-8-18/h5-12,21H,1-4,13-14H2.
What are the key properties of 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile?
4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile has a molecular weight of 347.41 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile is sourced from PubChem (CID 58085304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).