4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile

C25H27NO3 — CID 58085334

IUPAC4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile
SMILESC=C1CC(CCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC1=O
InChIInChI=1S/C25H27NO3/c1-19-17-24(29-25(19)27)7-5-3-2-4-6-16-28-23-14-12-22(13-15-23)21-10-8-20(18-26)9-11-21/h8-15,24H,1-7,16-17H2
InChIKeyIEHRLNCVHYQBOP-UHFFFAOYSA-N
MW389.50 g/mol
LogP5.82
Rot. Bonds10

About 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile

4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile (PubChem CID 58085334) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile
PubChem CID58085334
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile
SMILESC=C1CC(CCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC1=O
InChIInChI=1S/C25H27NO3/c1-19-17-24(29-25(19)27)7-5-3-2-4-6-16-28-23-14-12-22(13-15-23)21-10-8-20(18-26)9-11-21/h8-15,24H,1-7,16-17H2
InChIKeyIEHRLNCVHYQBOP-UHFFFAOYSA-N
XLogP5.82
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.82
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-[4-(4-methylidene-5-oxooxolan-2-yl)butoxy]phenyl]benzonitrile
CID 58085304
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-(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
3-methylidene-5-pentyloxolan-2-one
CID 10583238
4-[4-(4-aminobutoxy)phenyl]benzonitrile
CID 19035301
4-[4-(4-oct-7-ynoxyphenyl)phenyl]benzonitrile
CID 102424245
4-[4-(4-prop-2-enoxybutoxy)phenyl]benzonitrile
CID 69083579
4-[4-[10-[dimethyl(trimethylsilyl)silyl]decoxy]phenyl]benzonitrile
CID 102198253

Frequently Asked Questions

What is the IUPAC name of 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile (CID 58085334) is 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile is C=C1CC(CCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)OC1=O.
What is the InChIKey of 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile?
The InChIKey is IEHRLNCVHYQBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO3/c1-19-17-24(29-25(19)27)7-5-3-2-4-6-16-28-23-14-12-22(13-15-23)21-10-8-20(18-26)9-11-21/h8-15,24H,1-7,16-17H2.
What are the key properties of 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile?
4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile has a molecular weight of 389.50 g/mol, XLogP of 5.82, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[7-(4-methylidene-5-oxooxolan-2-yl)heptoxy]phenyl]benzonitrile is sourced from PubChem (CID 58085334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).