12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate

C34H37NO3 — CID 102092323

IUPAC12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C34H37NO3/c1-2-28-13-19-32(20-14-28)34(36)38-26-12-10-8-6-4-3-5-7-9-11-25-37-33-23-21-31(22-24-33)30-17-15-29(27-35)16-18-30/h1,13-24H,3-12,25-26H2
InChIKeyQGYMIRUITPXUCA-UHFFFAOYSA-N
MW507.67 g/mol
LogP8.34
Rot. Bonds16

About 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate

12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate (PubChem CID 102092323) has the molecular formula C34H37NO3 and a molecular weight of 507.67 g/mol. Its IUPAC name is 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate.

Molecular Properties

Compound Name12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
PubChem CID102092323
Molecular FormulaC34H37NO3
Molecular Weight507.67 g/mol
Exact Mass507.28
IUPAC Name12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
SMILESC#Cc1ccc(C(=O)OCCCCCCCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1
InChIInChI=1S/C34H37NO3/c1-2-28-13-19-32(20-14-28)34(36)38-26-12-10-8-6-4-3-5-7-9-11-25-37-33-23-21-31(22-24-33)30-17-15-29(27-35)16-18-30/h1,13-24H,3-12,25-26H2
InChIKeyQGYMIRUITPXUCA-UHFFFAOYSA-N
XLogP8.34
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-(4-hydroxyphenyl)benzoate
CID 67196002
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
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate;phenol
CID 67197364
[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
[4-(4-cyanophenyl)phenyl] 4-(10-hept-6-ynoyloxydecoxy)benzoate
CID 102100017
11-bromoundecyl 4-cyanobenzoate
CID 56605379
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
but-3-ynyl 4-(4-heptoxyphenyl)benzoate
CID 100939054

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate?
The IUPAC name of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate (CID 102092323) is 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate.
What is the SMILES notation for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate?
The canonical SMILES for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate is C#Cc1ccc(C(=O)OCCCCCCCCCCCCOc2ccc(-c3ccc(C#N)cc3)cc2)cc1.
What is the InChIKey of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate?
The InChIKey is QGYMIRUITPXUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37NO3/c1-2-28-13-19-32(20-14-28)34(36)38-26-12-10-8-6-4-3-5-7-9-11-25-37-33-23-21-31(22-24-33)30-17-15-29(27-35)16-18-30/h1,13-24H,3-12,25-26H2.
What are the key properties of 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate?
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate has a molecular weight of 507.67 g/mol, XLogP of 8.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate is sourced from PubChem (CID 102092323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).