3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid

C28H35NO4 — CID 70008550

IUPAC3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
SMILESCC(=COCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C28H35NO4/c1-23(28(30)31)22-32-19-9-7-5-3-2-4-6-8-10-20-33-27-17-15-26(16-18-27)25-13-11-24(21-29)12-14-25/h11-18,22H,2-10,19-20H2,1H3,(H,30,31)
InChIKeyCSUSNTYDUPKJQM-UHFFFAOYSA-N
MW449.59 g/mol
LogP7.12
Rot. Bonds16

About 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid

3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid (PubChem CID 70008550) has the molecular formula C28H35NO4 and a molecular weight of 449.59 g/mol. Its IUPAC name is 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
PubChem CID70008550
Molecular FormulaC28H35NO4
Molecular Weight449.59 g/mol
Exact Mass449.26
IUPAC Name3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
SMILESCC(=COCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O
InChIInChI=1S/C28H35NO4/c1-23(28(30)31)22-32-19-9-7-5-3-2-4-6-8-10-20-33-27-17-15-26(16-18-27)25-13-11-24(21-29)12-14-25/h11-18,22H,2-10,19-20H2,1H3,(H,30,31)
InChIKeyCSUSNTYDUPKJQM-UHFFFAOYSA-N
XLogP7.12
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid 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

4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
9-[4-(4-cyanophenyl)phenoxy]-2-methylidenenonanoic acid
CID 66973505
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
6-(4-cyanophenoxy)hexanoic acid
CID 22388922
2-[3-[4-(4-cyanophenyl)phenoxy]propyl]propanedioic acid
CID 18326855
4-(4-cyanophenoxy)-2-methylbut-2-enoic acid
CID 77076218
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
[4-(4-cyanophenyl)phenyl] 4-(6-acetyloxyhexoxy)benzoate
CID 144526746

Frequently Asked Questions

What is the IUPAC name of 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid?
The IUPAC name of 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid (CID 70008550) is 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid.
What is the SMILES notation for 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid?
The canonical SMILES for 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid is CC(=COCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1)C(=O)O.
What is the InChIKey of 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid?
The InChIKey is CSUSNTYDUPKJQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO4/c1-23(28(30)31)22-32-19-9-7-5-3-2-4-6-8-10-20-33-27-17-15-26(16-18-27)25-13-11-24(21-29)12-14-25/h11-18,22H,2-10,19-20H2,1H3,(H,30,31).
What are the key properties of 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid?
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid has a molecular weight of 449.59 g/mol, XLogP of 7.12, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid is sourced from PubChem (CID 70008550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).