4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

C29H32N2O9 — CID 3968827

IUPAC4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C29H32N2O9/c1-35-19-7-5-6-17-14-20(40-27(17)19)25(32)23-24(18-15-21(36-2)28(38-4)22(16-18)37-3)31(29(34)26(23)33)9-8-30-10-12-39-13-11-30/h5-7,14-16,24,33H,8-13H2,1-4H3
InChIKeyZKWQZSWNVJQUFB-UHFFFAOYSA-N
MW552.58 g/mol
LogP3.38
Rot. Bonds10

About 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (PubChem CID 3968827) has the molecular formula C29H32N2O9 and a molecular weight of 552.58 g/mol. Its IUPAC name is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
PubChem CID3968827
Molecular FormulaC29H32N2O9
Molecular Weight552.58 g/mol
Exact Mass552.21
IUPAC Name4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC
InChIInChI=1S/C29H32N2O9/c1-35-19-7-5-6-17-14-20(40-27(17)19)25(32)23-24(18-15-21(36-2)28(38-4)22(16-18)37-3)31(29(34)26(23)33)9-8-30-10-12-39-13-11-30/h5-7,14-16,24,33H,8-13H2,1-4H3
InChIKeyZKWQZSWNVJQUFB-UHFFFAOYSA-N
XLogP3.38
TPSA120.14 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.58
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2S)-2-(4-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 94482859
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 28748111
(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 40831375
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4866378
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 4866399
(2S)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 1289182
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(4-nitrophenyl)-2H-pyrrol-5-one
CID 2951035
2-(3-ethoxy-4-prop-2-enoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 4866397
1-benzyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4861955
4-hydroxy-3-(5-methyl-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 4864194
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
4-hydroxy-3-(5-methylfuran-2-carbonyl)-1-(2-pyrrolidin-1-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one
CID 75793481

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one (CID 3968827) is 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC.
What is the InChIKey of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
The InChIKey is ZKWQZSWNVJQUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O9/c1-35-19-7-5-6-17-14-20(40-27(17)19)25(32)23-24(18-15-21(36-2)28(38-4)22(16-18)37-3)31(29(34)26(23)33)9-8-30-10-12-39-13-11-30/h5-7,14-16,24,33H,8-13H2,1-4H3.
What are the key properties of 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one?
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one has a molecular weight of 552.58 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(3,4,5-trimethoxyphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 3968827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).