4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile

C24H27NO3 — CID 88957884

IUPAC4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile
SMILESCCCC(OCC1CCC2OC2C1)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-2-3-24(26-16-18-6-13-22-23(14-18)28-22)27-21-11-9-20(10-12-21)19-7-4-17(15-25)5-8-19/h4-5,7-12,18,22-24H,2-3,6,13-14,16H2,1H3
InChIKeyJLRXDYZLGABECO-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.31
Rot. Bonds8

About 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile

4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile (PubChem CID 88957884) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile
PubChem CID88957884
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile
SMILESCCCC(OCC1CCC2OC2C1)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C24H27NO3/c1-2-3-24(26-16-18-6-13-22-23(14-18)28-22)27-21-11-9-20(10-12-21)19-7-4-17(15-25)5-8-19/h4-5,7-12,18,22-24H,2-3,6,13-14,16H2,1H3
InChIKeyJLRXDYZLGABECO-UHFFFAOYSA-N
XLogP5.31
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]phenyl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957934
3-[[4-(4-pentylphenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220313
[7-[2-fluoro-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-9-methyl-9H-fluoren-2-yl] 2-fluoro-4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]benzoate
CID 88957940
3-[[4-(3,4-difluorophenyl)phenoxy]methyl]-7-oxabicyclo[4.1.0]heptane
CID 58220381
[2-[3-methyl-4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]benzoyl]oxy-1,2-diphenylethyl] 4-[1-[(4-hydroxycyclohexyl)methoxy]butoxy]-3-methylbenzoate
CID 88894152
2-[4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoyl]oxypropyl 4-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)phenyl]benzoate
CID 58453554
4-[4-(1-bromohexoxy)phenyl]benzonitrile
CID 163213630
ethane;4-hexan-3-yloxybenzonitrile
CID 143097609
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
4-[4-(1-oxodecan-2-yloxy)phenyl]benzonitrile
CID 89196141
[4-[1-(oxiran-2-ylmethoxy)butoxy]phenyl] 4-[(4-hydroxycyclohexyl)methoxy]benzoate
CID 88957994
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile?
The IUPAC name of 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile (CID 88957884) is 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile is CCCC(OCC1CCC2OC2C1)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile?
The InChIKey is JLRXDYZLGABECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-3-24(26-16-18-6-13-22-23(14-18)28-22)27-21-11-9-20(10-12-21)19-7-4-17(15-25)5-8-19/h4-5,7-12,18,22-24H,2-3,6,13-14,16H2,1H3.
What are the key properties of 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile?
4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile has a molecular weight of 377.48 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)butoxy]phenyl]benzonitrile is sourced from PubChem (CID 88957884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).