12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate

C38H41NO4 — CID 67196002

IUPAC12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H41NO4/c39-29-30-11-13-31(14-12-30)34-21-25-37(26-22-34)42-27-9-7-5-3-1-2-4-6-8-10-28-43-38(41)35-17-15-32(16-18-35)33-19-23-36(40)24-20-33/h11-26,40H,1-10,27-28H2
InChIKeyYSBVOBWHUNVBFF-UHFFFAOYSA-N
MW575.75 g/mol
LogP9.73
Rot. Bonds17

About 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate

12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate (PubChem CID 67196002) has the molecular formula C38H41NO4 and a molecular weight of 575.75 g/mol. Its IUPAC name is 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate.

Molecular Properties

Compound Name12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
PubChem CID67196002
Molecular FormulaC38H41NO4
Molecular Weight575.75 g/mol
Exact Mass575.30
IUPAC Name12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc2)cc1
InChIInChI=1S/C38H41NO4/c39-29-30-11-13-31(14-12-30)34-21-25-37(26-22-34)42-27-9-7-5-3-1-2-4-6-8-10-28-43-38(41)35-17-15-32(16-18-35)33-19-23-36(40)24-20-33/h11-26,40H,1-10,27-28H2
InChIKeyYSBVOBWHUNVBFF-UHFFFAOYSA-N
XLogP9.73
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(12-bromododecoxy)phenyl]benzoate
CID 102136783
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544
6-[4-(4-cyanophenyl)phenoxy]hexyl 4-[4-[7-(4-nitrophenoxy)heptoxy]phenyl]benzoate
CID 122226116
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746
bis[10-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]decyl] 5-[4-[10-(3,5-dibromobenzoyl)oxydecoxy]benzoyl]oxybenzene-1,3-dicarboxylate
CID 101431049
11-bromoundecyl 4-cyanobenzoate
CID 56605379
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate?
The IUPAC name of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate (CID 67196002) is 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate.
What is the SMILES notation for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate?
The canonical SMILES for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate is N#Cc1ccc(-c2ccc(OCCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc2)cc1.
What is the InChIKey of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate?
The InChIKey is YSBVOBWHUNVBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO4/c39-29-30-11-13-31(14-12-30)34-21-25-37(26-22-34)42-27-9-7-5-3-1-2-4-6-8-10-28-43-38(41)35-17-15-32(16-18-35)33-19-23-36(40)24-20-33/h11-26,40H,1-10,27-28H2.
What are the key properties of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate?
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate has a molecular weight of 575.75 g/mol, XLogP of 9.73, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate is sourced from PubChem (CID 67196002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).