4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one

C23H21NO4 — CID 135153872

IUPAC4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
SMILESCOc1cc(-c2ccc3oc(CCC(C)=O)c(-c4ccc(C)o4)c3c2)ccn1
InChIInChI=1S/C23H21NO4/c1-14(25)4-7-21-23(20-8-5-15(2)27-20)18-12-16(6-9-19(18)28-21)17-10-11-24-22(13-17)26-3/h5-6,8-13H,4,7H2,1-3H3
InChIKeyMZJNMEMCDLEEAQ-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.59
Rot. Bonds6

About 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one

4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one (PubChem CID 135153872) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one.

Molecular Properties

Compound Name4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
PubChem CID135153872
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one
SMILESCOc1cc(-c2ccc3oc(CCC(C)=O)c(-c4ccc(C)o4)c3c2)ccn1
InChIInChI=1S/C23H21NO4/c1-14(25)4-7-21-23(20-8-5-15(2)27-20)18-12-16(6-9-19(18)28-21)17-10-11-24-22(13-17)26-3/h5-6,8-13H,4,7H2,1-3H3
InChIKeyMZJNMEMCDLEEAQ-UHFFFAOYSA-N
XLogP5.59
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The IUPAC name of 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one (CID 135153872) is 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one.
What is the SMILES notation for 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The canonical SMILES for 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one is COc1cc(-c2ccc3oc(CCC(C)=O)c(-c4ccc(C)o4)c3c2)ccn1.
What is the InChIKey of 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
The InChIKey is MZJNMEMCDLEEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-14(25)4-7-21-23(20-8-5-15(2)27-20)18-12-16(6-9-19(18)28-21)17-10-11-24-22(13-17)26-3/h5-6,8-13H,4,7H2,1-3H3.
What are the key properties of 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one?
4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one has a molecular weight of 375.42 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxy-4-pyridinyl)-3-(5-methylfuran-2-yl)-1-benzofuran-2-yl]butan-2-one is sourced from PubChem (CID 135153872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).