3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one

C21H14ClNO4 — CID 10317603

IUPAC3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)c2cccnc2Oc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C21H14ClNO4/c22-13-5-3-6-14(11-13)26-20-17(9-4-10-23-20)18(24)12-19-15-7-1-2-8-16(15)21(25)27-19/h1-11,19H,12H2
InChIKeyIBORYWGVWMPIMR-UHFFFAOYSA-N
MW379.80 g/mol
LogP5.01
Rot. Bonds5

About 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one

3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one (PubChem CID 10317603) has the molecular formula C21H14ClNO4 and a molecular weight of 379.80 g/mol. Its IUPAC name is 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one
PubChem CID10317603
Molecular FormulaC21H14ClNO4
Molecular Weight379.80 g/mol
Exact Mass379.06
IUPAC Name3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(CC(=O)c2cccnc2Oc2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C21H14ClNO4/c22-13-5-3-6-14(11-13)26-20-17(9-4-10-23-20)18(24)12-19-15-7-1-2-8-16(15)21(25)27-19/h1-11,19H,12H2
InChIKeyIBORYWGVWMPIMR-UHFFFAOYSA-N
XLogP5.01
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one (CID 10317603) is 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one is O=C1OC(CC(=O)c2cccnc2Oc2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one?
The InChIKey is IBORYWGVWMPIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO4/c22-13-5-3-6-14(11-13)26-20-17(9-4-10-23-20)18(24)12-19-15-7-1-2-8-16(15)21(25)27-19/h1-11,19H,12H2.
What are the key properties of 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one?
3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one has a molecular weight of 379.80 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-chlorophenoxy)-3-pyridinyl]-2-oxoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 10317603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).