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

C23H22ClN3O5 — CID 108634812

IUPAC3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccncc3)oc12
InChIInChI=1S/C23H22ClN3O5/c1-26(2)8-9-27-19(13-4-6-25-7-5-13)18(21(29)23(27)30)20(28)16-11-14-10-15(24)12-17(31-3)22(14)32-16/h4-7,10-12,19,29H,8-9H2,1-3H3
InChIKeyHJOXTMFQAFIWAU-UHFFFAOYSA-N
MW455.90 g/mol
LogP3.63
Rot. Bonds7

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

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one (PubChem CID 108634812) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
PubChem CID108634812
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Name3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one
SMILESCOc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccncc3)oc12
InChIInChI=1S/C23H22ClN3O5/c1-26(2)8-9-27-19(13-4-6-25-7-5-13)18(21(29)23(27)30)20(28)16-11-14-10-15(24)12-17(31-3)22(14)32-16/h4-7,10-12,19,29H,8-9H2,1-3H3
InChIKeyHJOXTMFQAFIWAU-UHFFFAOYSA-N
XLogP3.63
TPSA96.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108643280
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[3-(dimethylamino)propyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600581
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108613736
[5-[3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-5-oxo-2H-pyrrol-2-yl]-2-methoxyphenyl] acetate
CID 108696900
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-[2-(diethylamino)ethyl]-4-hydroxy-2H-pyrrol-5-one
CID 108600645
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[3-(dimethylamino)propyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108595434
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108632062
2-(4-chlorophenyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 3885831
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108641603
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-pyridin-4-yl-1-(pyridin-2-ylmethyl)-2H-pyrrol-5-one
CID 108634387
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108612875
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-propan-2-ylphenyl)-1-propyl-2H-pyrrol-5-one
CID 108644002

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one (CID 108634812) is 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one is COc1cc(Cl)cc2cc(C(=O)C3=C(O)C(=O)N(CCN(C)C)C3c3ccncc3)oc12.
What is the InChIKey of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
The InChIKey is HJOXTMFQAFIWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-26(2)8-9-27-19(13-4-6-25-7-5-13)18(21(29)23(27)30)20(28)16-11-14-10-15(24)12-17(31-3)22(14)32-16/h4-7,10-12,19,29H,8-9H2,1-3H3.
What are the key properties of 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one?
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one has a molecular weight of 455.90 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-4-hydroxy-2-pyridin-4-yl-2H-pyrrol-5-one is sourced from PubChem (CID 108634812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).