[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C21H17ClN2O4 — CID 8017801

IUPAC[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C21H17ClN2O4/c1-14-2-7-17(8-3-14)28-18-9-5-16(6-10-18)24-20(25)13-27-21(26)15-4-11-19(22)23-12-15/h2-12H,13H2,1H3,(H,24,25)
InChIKeyPAOZYRGBWBSGIT-UHFFFAOYSA-N
MW396.83 g/mol
LogP4.63
Rot. Bonds6

About [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 8017801) has the molecular formula C21H17ClN2O4 and a molecular weight of 396.83 g/mol. Its IUPAC name is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID8017801
Molecular FormulaC21H17ClN2O4
Molecular Weight396.83 g/mol
Exact Mass396.09
IUPAC Name[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(Cl)nc3)cc2)cc1
InChIInChI=1S/C21H17ClN2O4/c1-14-2-7-17(8-3-14)28-18-9-5-16(6-10-18)24-20(25)13-27-21(26)15-4-11-19(22)23-12-15/h2-12H,13H2,1H3,(H,24,25)
InChIKeyPAOZYRGBWBSGIT-UHFFFAOYSA-N
XLogP4.63
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2673687
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] pyridine-3-carboxylate
CID 9414010
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677351
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 23935183
[2-(4-ethoxyanilino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 71823503
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643
[2-oxo-2-(4-phenoxyanilino)ethyl] 4-phenoxybenzoate
CID 17259515
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021525
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 16522577

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 8017801) is [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1ccc(Oc2ccc(NC(=O)COC(=O)c3ccc(Cl)nc3)cc2)cc1.
What is the InChIKey of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is PAOZYRGBWBSGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O4/c1-14-2-7-17(8-3-14)28-18-9-5-16(6-10-18)24-20(25)13-27-21(26)15-4-11-19(22)23-12-15/h2-12H,13H2,1H3,(H,24,25).
What are the key properties of [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 8017801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).