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

C28H37NO3 — CID 70490500

IUPAC4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
SMILESCCCCCCCOc1ccc(CCCC2COC(Cc3ccc(C#N)cc3)OC2)cc1
InChIInChI=1S/C28H37NO3/c1-2-3-4-5-6-18-30-27-16-14-23(15-17-27)8-7-9-26-21-31-28(32-22-26)19-24-10-12-25(20-29)13-11-24/h10-17,26,28H,2-9,18-19,21-22H2,1H3
InChIKeyTYMFLMYIDDNXQB-UHFFFAOYSA-N
MW435.61 g/mol
LogP6.46
Rot. Bonds13

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

4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile (PubChem CID 70490500) has the molecular formula C28H37NO3 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
PubChem CID70490500
Molecular FormulaC28H37NO3
Molecular Weight435.61 g/mol
Exact Mass435.28
IUPAC Name4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
SMILESCCCCCCCOc1ccc(CCCC2COC(Cc3ccc(C#N)cc3)OC2)cc1
InChIInChI=1S/C28H37NO3/c1-2-3-4-5-6-18-30-27-16-14-23(15-17-27)8-7-9-26-21-31-28(32-22-26)19-24-10-12-25(20-29)13-11-24/h10-17,26,28H,2-9,18-19,21-22H2,1H3
InChIKeyTYMFLMYIDDNXQB-UHFFFAOYSA-N
XLogP6.46
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.61
LogP ≤ 56.46
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-[[5-[3-(4-pentoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile
CID 70490692
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-decoxybenzonitrile
CID 19021371
5-[2-(5-decyl-1,3-dioxan-2-yl)ethyl]-2-(4-heptoxyphenyl)pyridine
CID 19821352
2-[2-(4-pentoxyphenyl)ethyl]oxirane
CID 83932604
2-[(4-pentoxyphenyl)methyl]oxirane
CID 173250908
4-(5-hexyl-1,3-dioxan-2-yl)benzonitrile
CID 11970631
1-octyl-4-[3-(4-pentylcyclohexyl)propoxy]benzene
CID 19739264
1-heptyl-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 57294543
1-hexoxy-4-pentylbenzene
CID 54277450
4-heptylbenzonitrile
CID 575863
4-[5-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]-1,3-dioxan-2-yl]benzonitrile
CID 22910583

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile (CID 70490500) is 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile is CCCCCCCOc1ccc(CCCC2COC(Cc3ccc(C#N)cc3)OC2)cc1.
What is the InChIKey of 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
The InChIKey is TYMFLMYIDDNXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37NO3/c1-2-3-4-5-6-18-30-27-16-14-23(15-17-27)8-7-9-26-21-31-28(32-22-26)19-24-10-12-25(20-29)13-11-24/h10-17,26,28H,2-9,18-19,21-22H2,1H3.
What are the key properties of 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile?
4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile has a molecular weight of 435.61 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[3-(4-heptoxyphenyl)propyl]-1,3-dioxan-2-yl]methyl]benzonitrile is sourced from PubChem (CID 70490500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).