11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate

C30H42N2O4 — CID 143300366

IUPAC11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate
SMILESCCOCCCNC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H42N2O4/c1-2-34-22-12-21-32-30(33)36-24-11-9-7-5-3-4-6-8-10-23-35-29-19-17-28(18-20-29)27-15-13-26(25-31)14-16-27/h13-20H,2-12,21-24H2,1H3,(H,32,33)
InChIKeyDZLJTNKQCKUONR-UHFFFAOYSA-N
MW494.68 g/mol
LogP7.27
Rot. Bonds19

About 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate

11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate (PubChem CID 143300366) has the molecular formula C30H42N2O4 and a molecular weight of 494.68 g/mol. Its IUPAC name is 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate.

Molecular Properties

Compound Name11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate
PubChem CID143300366
Molecular FormulaC30H42N2O4
Molecular Weight494.68 g/mol
Exact Mass494.31
IUPAC Name11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate
SMILESCCOCCCNC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C30H42N2O4/c1-2-34-22-12-21-32-30(33)36-24-11-9-7-5-3-4-6-8-10-23-35-29-19-17-28(18-20-29)27-15-13-26(25-31)14-16-27/h13-20H,2-12,21-24H2,1H3,(H,32,33)
InChIKeyDZLJTNKQCKUONR-UHFFFAOYSA-N
XLogP7.27
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 57.27
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

4-cyano-N-(3-ethoxypropyl)benzamide
CID 24708113
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
octadecyl N-[2-(4-hydroxyphenoxy)ethyl]carbamate
CID 18183900
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
2-[4-(4-cyanophenyl)phenoxy]-N-hexadecylacetamide
CID 3468682
3-[11-[4-(4-cyanophenyl)phenoxy]undecoxy]-2-methylprop-2-enoic acid
CID 70008550
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
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 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate?
The IUPAC name of 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate (CID 143300366) is 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate.
What is the SMILES notation for 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate?
The canonical SMILES for 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate is CCOCCCNC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate?
The InChIKey is DZLJTNKQCKUONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O4/c1-2-34-22-12-21-32-30(33)36-24-11-9-7-5-3-4-6-8-10-23-35-29-19-17-28(18-20-29)27-15-13-26(25-31)14-16-27/h13-20H,2-12,21-24H2,1H3,(H,32,33).
What are the key properties of 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate?
11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate has a molecular weight of 494.68 g/mol, XLogP of 7.27, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(4-cyanophenyl)phenoxy]undecyl N-(3-ethoxypropyl)carbamate is sourced from PubChem (CID 143300366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).