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

C28H30N2O7 — CID 28748111

IUPAC(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
SMILESCCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C28H30N2O7/c1-3-36-20-9-7-18(8-10-20)24-23(25(31)22-17-19-5-4-6-21(34-2)27(19)37-22)26(32)28(33)30(24)12-11-29-13-15-35-16-14-29/h4-10,17,24,32H,3,11-16H2,1-2H3/t24-/m0/s1
InChIKeyKRLNKIIQSJSIOD-DEOSSOPVSA-N
MW506.56 g/mol
LogP3.75
Rot. Bonds9

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

(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one (PubChem CID 28748111) has the molecular formula C28H30N2O7 and a molecular weight of 506.56 g/mol. Its IUPAC name is (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
PubChem CID28748111
Molecular FormulaC28H30N2O7
Molecular Weight506.56 g/mol
Exact Mass506.21
IUPAC Name(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
SMILESCCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1
InChIInChI=1S/C28H30N2O7/c1-3-36-20-9-7-18(8-10-20)24-23(25(31)22-17-19-5-4-6-21(34-2)27(19)37-22)26(32)28(33)30(24)12-11-29-13-15-35-16-14-29/h4-10,17,24,32H,3,11-16H2,1-2H3/t24-/m0/s1
InChIKeyKRLNKIIQSJSIOD-DEOSSOPVSA-N
XLogP3.75
TPSA101.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4866378
(2S)-2-(4-bromophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one
CID 94482859
2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-propyl-2H-pyrrol-5-one
CID 108635777
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
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
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
(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 40831375
(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
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108585842
2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 4866241
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-phenylethyl)-2-(4-propoxyphenyl)-2H-pyrrol-5-one
CID 4730200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one (CID 28748111) is (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one is CCOc1ccc([C@H]2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCN2CCOCC2)cc1.
What is the InChIKey of (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
The InChIKey is KRLNKIIQSJSIOD-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N2O7/c1-3-36-20-9-7-18(8-10-20)24-23(25(31)22-17-19-5-4-6-21(34-2)27(19)37-22)26(32)28(33)30(24)12-11-29-13-15-35-16-14-29/h4-10,17,24,32H,3,11-16H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one?
(2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one has a molecular weight of 506.56 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-morpholin-4-ylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 28748111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).