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

C44H47NO5 — CID 67197364

IUPAC12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc2)cc1.Oc1ccccc1
InChIInChI=1S/C38H41NO4.C6H6O/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;7-6-4-2-1-3-5-6/h11-26,40H,1-10,27-28H2;1-5,7H
InChIKeyXMHWSAJKGIRSTH-UHFFFAOYSA-N
MW669.86 g/mol
LogP11.13
Rot. Bonds17

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

12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol (PubChem CID 67197364) has the molecular formula C44H47NO5 and a molecular weight of 669.86 g/mol. Its IUPAC name is 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol.

Molecular Properties

Compound Name12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
PubChem CID67197364
Molecular FormulaC44H47NO5
Molecular Weight669.86 g/mol
Exact Mass669.35
IUPAC Name12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
SMILESN#Cc1ccc(-c2ccc(OCCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc2)cc1.Oc1ccccc1
InChIInChI=1S/C38H41NO4.C6H6O/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;7-6-4-2-1-3-5-6/h11-26,40H,1-10,27-28H2;1-5,7H
InChIKeyXMHWSAJKGIRSTH-UHFFFAOYSA-N
XLogP11.13
TPSA99.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.86
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
11-[4-(4-cyanophenyl)phenoxy]undecyl 4-[4-(4-bromobutoxy)phenyl]benzoate
CID 102136788
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
5-[4-(5-benzoyloxypentoxy)phenoxy]pentyl benzoate
CID 139725792
[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

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol?
The IUPAC name of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol (CID 67197364) is 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol.
What is the SMILES notation for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol?
The canonical SMILES for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol is N#Cc1ccc(-c2ccc(OCCCCCCCCCCCCOC(=O)c3ccc(-c4ccc(O)cc4)cc3)cc2)cc1.Oc1ccccc1.
What is the InChIKey of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol?
The InChIKey is XMHWSAJKGIRSTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41NO4.C6H6O/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;7-6-4-2-1-3-5-6/h11-26,40H,1-10,27-28H2;1-5,7H.
What are the key properties of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol?
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol has a molecular weight of 669.86 g/mol, XLogP of 11.13, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol is sourced from PubChem (CID 67197364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).