1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C24H23FN2O5 — CID 664060

IUPAC1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12
InChIInChI=1S/C24H23FN2O5/c1-26(2)11-12-27-20(14-7-9-16(25)10-8-14)19(22(29)24(27)30)21(28)18-13-15-5-4-6-17(31-3)23(15)32-18/h4-10,13,20,29H,11-12H2,1-3H3
InChIKeyABHQJHWKWJKOMZ-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.72
Rot. Bonds7

About 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 664060) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID664060
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12
InChIInChI=1S/C24H23FN2O5/c1-26(2)11-12-27-20(14-7-9-16(25)10-8-14)19(22(29)24(27)30)21(28)18-13-15-5-4-6-17(31-3)23(15)32-18/h4-10,13,20,29H,11-12H2,1-3H3
InChIKeyABHQJHWKWJKOMZ-UHFFFAOYSA-N
XLogP3.72
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 664060) is 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cccc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccc(F)cc3)oc12.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is ABHQJHWKWJKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-26(2)11-12-27-20(14-7-9-16(25)10-8-14)19(22(29)24(27)30)21(28)18-13-15-5-4-6-17(31-3)23(15)32-18/h4-10,13,20,29H,11-12H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 438.46 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 664060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).