2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate

C55H66N2O7 — CID 91138259

IUPAC2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate
SMILESCCC(CC(CC(C)c1ccc(OCC(=O)OC)cc1)c1ccc(O)cc1)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC(CC(C#N)C(C)C#N)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H34O4.C26H32N2O3/c1-4-22(24-8-6-5-7-9-24)19-26(25-10-14-27(30)15-11-25)18-21(2)23-12-16-28(17-13-23)33-20-29(31)32-3;1-5-30-20(4)31-26-12-8-21(9-13-26)18(2)14-23(15-24(17-28)19(3)16-27)22-6-10-25(29)11-7-22/h5-17,21-22,26,30H,4,18-20H2,1-3H3;6-13,18-20,23-24,29H,5,14-15H2,1-4H3
InChIKeyBWLBNAUVJPIHKD-UHFFFAOYSA-N
MW867.14 g/mol
LogP12.93
Rot. Bonds22

About 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate

2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate (PubChem CID 91138259) has the molecular formula C55H66N2O7 and a molecular weight of 867.14 g/mol. Its IUPAC name is 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate
PubChem CID91138259
Molecular FormulaC55H66N2O7
Molecular Weight867.14 g/mol
Exact Mass866.49
IUPAC Name2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate
SMILESCCC(CC(CC(C)c1ccc(OCC(=O)OC)cc1)c1ccc(O)cc1)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC(CC(C#N)C(C)C#N)c2ccc(O)cc2)cc1
InChIInChI=1S/C29H34O4.C26H32N2O3/c1-4-22(24-8-6-5-7-9-24)19-26(25-10-14-27(30)15-11-25)18-21(2)23-12-16-28(17-13-23)33-20-29(31)32-3;1-5-30-20(4)31-26-12-8-21(9-13-26)18(2)14-23(15-24(17-28)19(3)16-27)22-6-10-25(29)11-7-22/h5-17,21-22,26,30H,4,18-20H2,1-3H3;6-13,18-20,23-24,29H,5,14-15H2,1-4H3
InChIKeyBWLBNAUVJPIHKD-UHFFFAOYSA-N
XLogP12.93
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.14
LogP ≤ 512.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-(1-ethoxyethoxy)phenyl]-6-(4-hydroxyphenyl)octan-2-yl]phenoxy]-1-morpholin-4-ylethanone
CID 20702512
2-[3-[4-(1-ethoxyethoxy)phenyl]-1-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile
CID 20725431
4-[4-[4-(1-methoxyethoxy)phenyl]-6-[4-[1-(trimethylsilylmethoxy)ethoxy]phenyl]octan-2-yl]phenol
CID 59058324
tert-butyl [4-[5-[4-(1-ethoxyethoxy)phenyl]-9-(4-ethylphenyl)-7,11-bis(4-hydroxyphenyl)dodecan-3-yl]phenyl] carbonate
CID 22088342
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
2-[2-(4-hydroxyphenyl)-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentyl]-3-methylbutanedinitrile
CID 58325724
4-[4-[4-(1-hydroxyethoxy)phenyl]-6-[4-(1-propoxyethoxy)phenyl]octan-2-yl]phenol
CID 54358686
1-butan-2-yl-4-(1-ethoxyethoxy)benzene;4-butan-2-ylphenol;(4-butan-2-ylphenyl) methyl carbonate
CID 91394144
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
1-methoxy-4-(4-phenylhexan-2-yl)benzene
CID 134214893
(1-ethylcyclohexyl) 8-[4-(1-ethoxyethoxy)phenyl]-2-ethyl-6-(4-hydroxyphenyl)-2-methyl-4-phenylnonanoate
CID 174121192

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate?
The IUPAC name of 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) is 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate?
The canonical SMILES for 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate is CCC(CC(CC(C)c1ccc(OCC(=O)OC)cc1)c1ccc(O)cc1)c1ccccc1.CCOC(C)Oc1ccc(C(C)CC(CC(C#N)C(C)C#N)c2ccc(O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate?
The InChIKey is BWLBNAUVJPIHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34O4.C26H32N2O3/c1-4-22(24-8-6-5-7-9-24)19-26(25-10-14-27(30)15-11-25)18-21(2)23-12-16-28(17-13-23)33-20-29(31)32-3;1-5-30-20(4)31-26-12-8-21(9-13-26)18(2)14-23(15-24(17-28)19(3)16-27)22-6-10-25(29)11-7-22/h5-17,21-22,26,30H,4,18-20H2,1-3H3;6-13,18-20,23-24,29H,5,14-15H2,1-4H3.
What are the key properties of 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate?
2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate has a molecular weight of 867.14 g/mol, XLogP of 12.93, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-ethoxyethoxy)phenyl]-2-(4-hydroxyphenyl)pentyl]-3-methylbutanedinitrile;methyl 2-[4-[4-(4-hydroxyphenyl)-6-phenyloctan-2-yl]phenoxy]acetate is sourced from PubChem (CID 91138259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).