2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

C22H16Cl2N2O4 — CID 2913046

IUPAC2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C22H16Cl2N2O4/c1-12-4-7-17(30-12)20(27)18-19(14-5-6-15(23)16(24)9-14)26(22(29)21(18)28)11-13-3-2-8-25-10-13/h2-10,19,28H,11H2,1H3
InChIKeyGYKFWZDWSXIVOD-UHFFFAOYSA-N
MW443.29 g/mol
LogP5.07
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one

2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (PubChem CID 2913046) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 443.29 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
PubChem CID2913046
Molecular FormulaC22H16Cl2N2O4
Molecular Weight443.29 g/mol
Exact Mass442.05
IUPAC Name2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one
SMILESCc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C22H16Cl2N2O4/c1-12-4-7-17(30-12)20(27)18-19(14-5-6-15(23)16(24)9-14)26(22(29)21(18)28)11-13-3-2-8-25-10-13/h2-10,19,28H,11H2,1H3
InChIKeyGYKFWZDWSXIVOD-UHFFFAOYSA-N
XLogP5.07
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.29
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one (CID 2913046) is 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is Cc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)C2c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
The InChIKey is GYKFWZDWSXIVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c1-12-4-7-17(30-12)20(27)18-19(14-5-6-15(23)16(24)9-14)26(22(29)21(18)28)11-13-3-2-8-25-10-13/h2-10,19,28H,11H2,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one?
2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one has a molecular weight of 443.29 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(pyridin-3-ylmethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 2913046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).