(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate

C22H25ClN2O3 — CID 54476833

IUPAC(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)nc1
InChIInChI=1S/C22H25ClN2O3/c1-2-3-4-5-6-7-8-13-27-19-11-12-21(25-16-19)22(26)28-18-10-9-17(15-24)20(23)14-18/h9-12,14,16H,2-8,13H2,1H3
InChIKeyXMEIBIKOCBJSRO-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.96
Rot. Bonds11

About (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate

(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate (PubChem CID 54476833) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate.

Molecular Properties

Compound Name(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate
PubChem CID54476833
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate
SMILESCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)nc1
InChIInChI=1S/C22H25ClN2O3/c1-2-3-4-5-6-7-8-13-27-19-11-12-21(25-16-19)22(26)28-18-10-9-17(15-24)20(23)14-18/h9-12,14,16H,2-8,13H2,1H3
InChIKeyXMEIBIKOCBJSRO-UHFFFAOYSA-N
XLogP5.96
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 102724082
(4-cyano-3-fluorophenyl) 5-octylpyridine-2-carboxylate
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CID 112583834
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
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(3-chloro-4-cyanophenyl) 4-hexylcyclohexane-1-carboxylate
CID 70559218
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CID 102185339
[4-(4-cyanophenoxy)carbonylphenyl] 3-chloro-4-tetradecoxybenzoate
CID 122231905
(4-octoxyphenyl) 5-(4-dodecoxyphenyl)pyrazine-2-carboxylate
CID 15919171
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
4-O-[2,4-dichloro-5-[4-(4-octoxyphenoxy)carbonylbenzoyl]oxyphenyl] 1-O-(4-octoxyphenyl) benzene-1,4-dicarboxylate
CID 101427828
3-(3-chloro-4-cyanophenoxy)-N-ethylpropanamide
CID 102724123
(4-octoxyphenyl) 4-(2-chloro-3-methylbutanoyl)oxy-3-cyanobenzoate
CID 19847106

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate?
The IUPAC name of (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate (CID 54476833) is (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate.
What is the SMILES notation for (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate?
The canonical SMILES for (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate is CCCCCCCCCOc1ccc(C(=O)Oc2ccc(C#N)c(Cl)c2)nc1.
What is the InChIKey of (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate?
The InChIKey is XMEIBIKOCBJSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-2-3-4-5-6-7-8-13-27-19-11-12-21(25-16-19)22(26)28-18-10-9-17(15-24)20(23)14-18/h9-12,14,16H,2-8,13H2,1H3.
What are the key properties of (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate?
(3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate has a molecular weight of 400.91 g/mol, XLogP of 5.96, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-cyanophenyl) 5-nonoxypyridine-2-carboxylate is sourced from PubChem (CID 54476833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).