3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

C24H22ClNO6 — CID 108620648

IUPAC3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C24H22ClNO6/c1-3-9-26-21(13-5-7-16(27)18(11-13)31-4-2)20(23(29)24(26)30)22(28)19-12-14-10-15(25)6-8-17(14)32-19/h5-8,10-12,21,27,29H,3-4,9H2,1-2H3
InChIKeyFLQCHGMOULBWGD-UHFFFAOYSA-N
MW455.89 g/mol
LogP5.18
Rot. Bonds7

About 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one

3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (PubChem CID 108620648) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
PubChem CID108620648
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
SMILESCCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(O)c(OCC)c1
InChIInChI=1S/C24H22ClNO6/c1-3-9-26-21(13-5-7-16(27)18(11-13)31-4-2)20(23(29)24(26)30)22(28)19-12-14-10-15(25)6-8-17(14)32-19/h5-8,10-12,21,27,29H,3-4,9H2,1-2H3
InChIKeyFLQCHGMOULBWGD-UHFFFAOYSA-N
XLogP5.18
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.89
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-phenyl-1-propyl-2H-pyrrol-5-one
CID 108640583
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108715709
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3-chloro-2-methylphenyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108715970
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108585299
3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108612789
3-(5-chloro-1-benzofuran-2-carbonyl)-1-[2-(diethylamino)ethyl]-2-(3,4-dimethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108690078
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(4-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108616236
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6959634
3-(5-chloro-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2H-pyrrol-5-one
CID 108708328
3-(5-chloro-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-hydroxyphenyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108646968

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The IUPAC name of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one (CID 108620648) is 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one.
What is the SMILES notation for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The canonical SMILES for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is CCCN1C(=O)C(O)=C(C(=O)c2cc3cc(Cl)ccc3o2)C1c1ccc(O)c(OCC)c1.
What is the InChIKey of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
The InChIKey is FLQCHGMOULBWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-3-9-26-21(13-5-7-16(27)18(11-13)31-4-2)20(23(29)24(26)30)22(28)19-12-14-10-15(25)6-8-17(14)32-19/h5-8,10-12,21,27,29H,3-4,9H2,1-2H3.
What are the key properties of 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one?
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one has a molecular weight of 455.89 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one is sourced from PubChem (CID 108620648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).