11-bromoundecyl 4-cyanobenzoate

C19H26BrNO2 — CID 56605379

IUPAC11-bromoundecyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCCCCCCCCCCCBr)cc1
InChIInChI=1S/C19H26BrNO2/c20-14-8-6-4-2-1-3-5-7-9-15-23-19(22)18-12-10-17(16-21)11-13-18/h10-13H,1-9,14-15H2
InChIKeyDHNYRGZKRKSBPZ-UHFFFAOYSA-N
MW380.33 g/mol
LogP5.62
Rot. Bonds12

About 11-bromoundecyl 4-cyanobenzoate

11-bromoundecyl 4-cyanobenzoate (PubChem CID 56605379) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 11-bromoundecyl 4-cyanobenzoate.

Molecular Properties

Compound Name11-bromoundecyl 4-cyanobenzoate
PubChem CID56605379
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC Name11-bromoundecyl 4-cyanobenzoate
SMILESN#Cc1ccc(C(=O)OCCCCCCCCCCCBr)cc1
InChIInChI=1S/C19H26BrNO2/c20-14-8-6-4-2-1-3-5-7-9-15-23-19(22)18-12-10-17(16-21)11-13-18/h10-13H,1-9,14-15H2
InChIKeyDHNYRGZKRKSBPZ-UHFFFAOYSA-N
XLogP5.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.33
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11-bromoundecyl 4-cyanobenzoate 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

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
11-sulfanylundecyl 4-cyanobenzoate
CID 56605381
pentyl 4-cyanobenzoate
CID 531615
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-(4-hydroxyphenyl)benzoate
CID 67196002
12-[4-(4-cyanophenyl)phenoxy]dodecyl 4-ethynylbenzoate
CID 102092323
[4-(8-prop-2-enoyloxyoctoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401537
[4-(7-prop-2-enoyloxyheptoxycarbonyl)phenyl] 4-cyanobenzoate
CID 102401535
cyanomethyl 4-cyanobenzoate
CID 147259846
5-bromopentyl 4-methoxybenzoate
CID 164687331
7-bromoheptyl 4-decoxybenzoate
CID 176548793
5-[4-(4-cyanophenyl)phenoxy]pentyl 4-[4-[6-(4-nitrophenoxy)hexoxy]phenyl]benzoate
CID 102582544

Frequently Asked Questions

What is the IUPAC name of 11-bromoundecyl 4-cyanobenzoate?
The IUPAC name of 11-bromoundecyl 4-cyanobenzoate (CID 56605379) is 11-bromoundecyl 4-cyanobenzoate.
What is the SMILES notation for 11-bromoundecyl 4-cyanobenzoate?
The canonical SMILES for 11-bromoundecyl 4-cyanobenzoate is N#Cc1ccc(C(=O)OCCCCCCCCCCCBr)cc1.
What is the InChIKey of 11-bromoundecyl 4-cyanobenzoate?
The InChIKey is DHNYRGZKRKSBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2/c20-14-8-6-4-2-1-3-5-7-9-15-23-19(22)18-12-10-17(16-21)11-13-18/h10-13H,1-9,14-15H2.
What are the key properties of 11-bromoundecyl 4-cyanobenzoate?
11-bromoundecyl 4-cyanobenzoate has a molecular weight of 380.33 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromoundecyl 4-cyanobenzoate is sourced from PubChem (CID 56605379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).