4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile

C26H33NO3 — CID 70490692

IUPAC4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
SMILESCCCCCOc1ccc(CCCC2COC(Cc3ccc(C#N)cc3)OC2)cc1
InChIInChI=1S/C26H33NO3/c1-2-3-4-16-28-25-14-12-21(13-15-25)6-5-7-24-19-29-26(30-20-24)17-22-8-10-23(18-27)11-9-22/h8-15,24,26H,2-7,16-17,19-20H2,1H3
InChIKeyQLXVMPYAIXDLKQ-UHFFFAOYSA-N
MW407.55 g/mol
LogP5.68
Rot. Bonds11

About 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile

4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile (PubChem CID 70490692) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
PubChem CID70490692
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
SMILESCCCCCOc1ccc(CCCC2COC(Cc3ccc(C#N)cc3)OC2)cc1
InChIInChI=1S/C26H33NO3/c1-2-3-4-16-28-25-14-12-21(13-15-25)6-5-7-24-19-29-26(30-20-24)17-22-8-10-23(18-27)11-9-22/h8-15,24,26H,2-7,16-17,19-20H2,1H3
InChIKeyQLXVMPYAIXDLKQ-UHFFFAOYSA-N
XLogP5.68
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 55.68
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

4'-(Pentyloxy)(1,1'-biphenyl)-4-carbonitrile
CID 104171
(1,1'-Biphenyl)-4-carbonitrile, 4'-(heptyloxy)-
CID 104172
(1,1'-Biphenyl)-4-carbonitrile, 4'-propoxy-
CID 104291
(1,1'-Biphenyl)-4-carbonitrile, 4'-butoxy-
CID 104292
[1,1'-Biphenyl]-4-carbonitrile, 4'-(octyloxy)-
CID 104173
(1,1'-Biphenyl)-4-carbonitrile, 4'-(hexyloxy)-
CID 162465
[1,1'-Biphenyl]-4-carbonitrile, 4'-ethoxy-
CID 93893
3,3-Bis(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 14537244
[1,1'-Biphenyl]-4-carbonitrile, 4'-(dodecyloxy)-
CID 92674
(1,1'-Biphenyl)-4-carbonitrile, 4'-(nonyloxy)-
CID 100887
[1,1'-Biphenyl]-4-carbonitrile, 4'-(decyloxy)-
CID 112405
[1,1'-Biphenyl]-4-carbonitrile, 4'-[(2S)-2-methylbutoxy]-
CID 688216

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile (CID 70490692) is 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile is CCCCCOc1ccc(CCCC2COC(Cc3ccc(C#N)cc3)OC2)cc1.
What is the InChIKey of 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
The InChIKey is QLXVMPYAIXDLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-2-3-4-16-28-25-14-12-21(13-15-25)6-5-7-24-19-29-26(30-20-24)17-22-8-10-23(18-27)11-9-22/h8-15,24,26H,2-7,16-17,19-20H2,1H3.
What are the key properties of 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile has a molecular weight of 407.55 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 70490692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).