[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate

C21H24ClNO3 — CID 175042843

IUPAC[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate
SMILESCCCCC(Cl)CCCc1ccccc1C(=O)OC(=O)c1cccnc1
InChIInChI=1S/C21H24ClNO3/c1-2-3-11-18(22)12-6-9-16-8-4-5-13-19(16)21(25)26-20(24)17-10-7-14-23-15-17/h4-5,7-8,10,13-15,18H,2-3,6,9,11-12H2,1H3
InChIKeyXHPQWFDQZLCGII-UHFFFAOYSA-N
MW373.88 g/mol
LogP5.20
Rot. Bonds9

About [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate

[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate (PubChem CID 175042843) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate
PubChem CID175042843
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate
SMILESCCCCC(Cl)CCCc1ccccc1C(=O)OC(=O)c1cccnc1
InChIInChI=1S/C21H24ClNO3/c1-2-3-11-18(22)12-6-9-16-8-4-5-13-19(16)21(25)26-20(24)17-10-7-14-23-15-17/h4-5,7-8,10,13-15,18H,2-3,6,9,11-12H2,1H3
InChIKeyXHPQWFDQZLCGII-UHFFFAOYSA-N
XLogP5.20
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.88
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
azane;pyridine-3-carbonyl pyridine-3-carboxylate
CID 174932870
dodecanoyl pyridine-3-carboxylate
CID 23450156
benzoyl 2-(3-sulfanylpentyl)benzoate
CID 174771452
heptyl pyridine-3-carboxylate
CID 531638
CID 174739089
CID 174739089
pyridine-3-carbonyl pyrimidine-5-carboxylate
CID 144515193
phenyl 2-butylbenzoate
CID 22439993
(2-ethylbenzoyl) 2-ethylbenzoate
CID 15761038
butan-2-yl 2-butylbenzenecarboperoxoate
CID 157231967
2-docosylbenzenecarboperoxoic acid
CID 90868590
2-(4-aminooctyl)benzamide
CID 57359484

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate?
The IUPAC name of [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate (CID 175042843) is [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate is CCCCC(Cl)CCCc1ccccc1C(=O)OC(=O)c1cccnc1.
What is the InChIKey of [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate?
The InChIKey is XHPQWFDQZLCGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-2-3-11-18(22)12-6-9-16-8-4-5-13-19(16)21(25)26-20(24)17-10-7-14-23-15-17/h4-5,7-8,10,13-15,18H,2-3,6,9,11-12H2,1H3.
What are the key properties of [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate?
[2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate has a molecular weight of 373.88 g/mol, XLogP of 5.20, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorooctyl)benzoyl] pyridine-3-carboxylate is sourced from PubChem (CID 175042843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).