2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile

C26H32N2O3 — CID 20725431

IUPAC2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile
SMILESCCOC(C)Oc1ccc(C(CC)CC(c2ccc(O)cc2)C(C#N)C(C)C#N)cc1
InChIInChI=1S/C26H32N2O3/c1-5-20(21-9-13-24(14-10-21)31-19(4)30-6-2)15-25(26(17-28)18(3)16-27)22-7-11-23(29)12-8-22/h7-14,18-20,25-26,29H,5-6,15H2,1-4H3
InChIKeyBUYQGVZLNOYRNM-UHFFFAOYSA-N
MW420.55 g/mol
LogP6.12
Rot. Bonds11

About 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile

2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile (PubChem CID 20725431) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile.

Molecular Properties

Compound Name2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile
PubChem CID20725431
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile
SMILESCCOC(C)Oc1ccc(C(CC)CC(c2ccc(O)cc2)C(C#N)C(C)C#N)cc1
InChIInChI=1S/C26H32N2O3/c1-5-20(21-9-13-24(14-10-21)31-19(4)30-6-2)15-25(26(17-28)18(3)16-27)22-7-11-23(29)12-8-22/h7-14,18-20,25-26,29H,5-6,15H2,1-4H3
InChIKeyBUYQGVZLNOYRNM-UHFFFAOYSA-N
XLogP6.12
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate
CID 91138259
1-(2,5-dimethylheptan-4-yl)-4-(1-ethoxyethoxy)benzene
CID 123503822
4-[4-[4-(1-methoxyethoxy)phenyl]-6-[4-[1-(trimethylsilylmethoxy)ethoxy]phenyl]octan-2-yl]phenol
CID 59058324
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
ethane;1-ethoxyethoxybenzene;phenol;propane
CID 162122955
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile?
The IUPAC name of 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile (CID 20725431) is 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile.
What is the SMILES notation for 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile?
The canonical SMILES for 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile is CCOC(C)Oc1ccc(C(CC)CC(c2ccc(O)cc2)C(C#N)C(C)C#N)cc1.
What is the InChIKey of 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile?
The InChIKey is BUYQGVZLNOYRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-5-20(21-9-13-24(14-10-21)31-19(4)30-6-2)15-25(26(17-28)18(3)16-27)22-7-11-23(29)12-8-22/h7-14,18-20,25-26,29H,5-6,15H2,1-4H3.
What are the key properties of 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile?
2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile has a molecular weight of 420.55 g/mol, XLogP of 6.12, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile is sourced from PubChem (CID 20725431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).