[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate

C28H27NO5 — CID 144526746

IUPAC[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
SMILESCC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-21(30)32-18-4-2-3-5-19-33-26-14-12-25(13-15-26)28(31)34-27-16-10-24(11-17-27)23-8-6-22(20-29)7-9-23/h6-17H,2-5,18-19H2,1H3
InChIKeySEJKFCCCRBEEFK-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.95
Rot. Bonds11

About [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate (PubChem CID 144526746) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
PubChem CID144526746
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
SMILESCC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C28H27NO5/c1-21(30)32-18-4-2-3-5-19-33-26-14-12-25(13-15-26)28(31)34-27-16-10-24(11-17-27)23-8-6-22(20-29)7-9-23/h6-17H,2-5,18-19H2,1H3
InChIKeySEJKFCCCRBEEFK-UHFFFAOYSA-N
XLogP5.95
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894
(4-ethoxyphenyl) 4-[6-[4-(4-cyanophenyl)phenyl]hexoxy]benzoate
CID 132961428
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
(4-cyanophenyl) 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 102381222
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate (CID 144526746) is [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate is CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate?
The InChIKey is SEJKFCCCRBEEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO5/c1-21(30)32-18-4-2-3-5-19-33-26-14-12-25(13-15-26)28(31)34-27-16-10-24(11-17-27)23-8-6-22(20-29)7-9-23/h6-17H,2-5,18-19H2,1H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate has a molecular weight of 457.53 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate is sourced from PubChem (CID 144526746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).