(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate

C34H33NO4 — CID 132961428

IUPAC(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(OCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H33NO4/c1-2-37-31-20-22-33(23-21-31)39-34(36)30-16-18-32(19-17-30)38-24-6-4-3-5-7-26-8-12-28(13-9-26)29-14-10-27(25-35)11-15-29/h8-23H,2-7,24H2,1H3
InChIKeyKJMRSSPJBQGUAC-UHFFFAOYSA-N
MW519.64 g/mol
LogP8.03
Rot. Bonds13

About (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate

(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate (PubChem CID 132961428) has the molecular formula C34H33NO4 and a molecular weight of 519.64 g/mol. Its IUPAC name is (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate.

Molecular Properties

Compound Name(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
PubChem CID132961428
Molecular FormulaC34H33NO4
Molecular Weight519.64 g/mol
Exact Mass519.24
IUPAC Name(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(OCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1
InChIInChI=1S/C34H33NO4/c1-2-37-31-20-22-33(23-21-31)39-34(36)30-16-18-32(19-17-30)38-24-6-4-3-5-7-26-8-12-28(13-9-26)29-14-10-27(25-35)11-15-29/h8-23H,2-7,24H2,1H3
InChIKeyKJMRSSPJBQGUAC-UHFFFAOYSA-N
XLogP8.03
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[4-(4-pentylphenyl)phenyl] 4-ethoxybenzoate
CID 54186989
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
(4-pentoxyphenyl) 4-hexylbenzoate;(4-pentylphenyl) 4-methylbenzoate;(4-pentylphenyl) 4-pentylbenzoate
CID 162088804
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate?
The IUPAC name of (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate (CID 132961428) is (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate.
What is the SMILES notation for (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate?
The canonical SMILES for (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate is CCOc1ccc(OC(=O)c2ccc(OCCCCCCc3ccc(-c4ccc(C#N)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate?
The InChIKey is KJMRSSPJBQGUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33NO4/c1-2-37-31-20-22-33(23-21-31)39-34(36)30-16-18-32(19-17-30)38-24-6-4-3-5-7-26-8-12-28(13-9-26)29-14-10-27(25-35)11-15-29/h8-23H,2-7,24H2,1H3.
What are the key properties of (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate?
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate has a molecular weight of 519.64 g/mol, XLogP of 8.03, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate is sourced from PubChem (CID 132961428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).