1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone

C20H17ClN2O3 — CID 161154288

IUPAC1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(Cl)nc1.CC(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C13H11NO2.C7H6ClNO/c1-10(15)11-7-8-13(14-9-11)16-12-5-3-2-4-6-12;1-5(10)6-2-3-7(8)9-4-6/h2-9H,1H3;2-4H,1H3
InChIKeyUPBYTOSHUOBSQU-UHFFFAOYSA-N
MW368.82 g/mol
LogP5.01
Rot. Bonds4

About 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone

1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone (PubChem CID 161154288) has the molecular formula C20H17ClN2O3 and a molecular weight of 368.82 g/mol. Its IUPAC name is 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone
PubChem CID161154288
Molecular FormulaC20H17ClN2O3
Molecular Weight368.82 g/mol
Exact Mass368.09
IUPAC Name1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone
SMILESCC(=O)c1ccc(Cl)nc1.CC(=O)c1ccc(Oc2ccccc2)nc1
InChIInChI=1S/C13H11NO2.C7H6ClNO/c1-10(15)11-7-8-13(14-9-11)16-12-5-3-2-4-6-12;1-5(10)6-2-3-7(8)9-4-6/h2-9H,1H3;2-4H,1H3
InChIKeyUPBYTOSHUOBSQU-UHFFFAOYSA-N
XLogP5.01
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.82
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-(6-phenoxy-3-pyridinyl)ethanone
CID 91184231
ethane;1-[6-(4-phosphanylphenoxy)-3-pyridinyl]ethanone
CID 143530827
1-(6-pyridin-2-yloxy-3-pyridinyl)ethanone
CID 58109878
N-[2-[(4-chlorobenzoyl)amino]ethyl]-6-phenoxypyridine-3-carboxamide
CID 78888100
1-[4-[(5-amino-2-pyridinyl)oxy]phenyl]ethanone
CID 18673928
6-chloropyridine-3-carboxylic acid;phenyl 6-chloropyridine-3-carboxylate
CID 87954939
2-[(6-phenoxypyridine-3-carbonyl)amino]acetic acid
CID 163226654
N-(2-methoxyethyl)-6-phenoxypyridine-3-carboxamide
CID 87000425
ethane;1-(6-methoxy-3-pyridinyl)ethanone
CID 142833845
N-(2-hydroxypropyl)-6-phenoxypyridine-3-carboxamide
CID 78888027
N-(2-hydroxy-2-methylpropyl)-N-methyl-6-phenoxypyridine-3-carboxamide
CID 111663059
N-ethyl-N-(2-hydroxy-2-methylpropyl)-6-phenoxypyridine-3-carboxamide
CID 111596072

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone?
The IUPAC name of 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone (CID 161154288) is 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone?
The canonical SMILES for 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone is CC(=O)c1ccc(Cl)nc1.CC(=O)c1ccc(Oc2ccccc2)nc1.
What is the InChIKey of 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone?
The InChIKey is UPBYTOSHUOBSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2.C7H6ClNO/c1-10(15)11-7-8-13(14-9-11)16-12-5-3-2-4-6-12;1-5(10)6-2-3-7(8)9-4-6/h2-9H,1H3;2-4H,1H3.
What are the key properties of 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone?
1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone has a molecular weight of 368.82 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3-pyridinyl)ethanone;1-(6-phenoxy-3-pyridinyl)ethanone is sourced from PubChem (CID 161154288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).