[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate

C21H17ClN2O3 — CID 5013391

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccccn2)c2ccccc2)cc1Cl
InChIInChI=1S/C21H17ClN2O3/c1-14-10-11-16(13-17(14)22)24-20(25)19(15-7-3-2-4-8-15)27-21(26)18-9-5-6-12-23-18/h2-13,19H,1H3,(H,24,25)
InChIKeySFVGBEGXGQVFJZ-UHFFFAOYSA-N
MW380.83 g/mol
LogP4.58
Rot. Bonds5

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate (PubChem CID 5013391) has the molecular formula C21H17ClN2O3 and a molecular weight of 380.83 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate
PubChem CID5013391
Molecular FormulaC21H17ClN2O3
Molecular Weight380.83 g/mol
Exact Mass380.09
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate
SMILESCc1ccc(NC(=O)C(OC(=O)c2ccccn2)c2ccccc2)cc1Cl
InChIInChI=1S/C21H17ClN2O3/c1-14-10-11-16(13-17(14)22)24-20(25)19(15-7-3-2-4-8-15)27-21(26)18-9-5-6-12-23-18/h2-13,19H,1H3,(H,24,25)
InChIKeySFVGBEGXGQVFJZ-UHFFFAOYSA-N
XLogP4.58
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate (CID 5013391) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate is Cc1ccc(NC(=O)C(OC(=O)c2ccccn2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate?
The InChIKey is SFVGBEGXGQVFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3/c1-14-10-11-16(13-17(14)22)24-20(25)19(15-7-3-2-4-8-15)27-21(26)18-9-5-6-12-23-18/h2-13,19H,1H3,(H,24,25).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] pyridine-2-carboxylate is sourced from PubChem (CID 5013391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).