(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one

C27H29N2O7+ — CID 6959634

IUPAC(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
SMILESCCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+]2CCOCC2)ccc1O
InChIInChI=1S/C27H28N2O7/c1-2-35-21-16-18(7-8-19(21)30)24-23(25(31)22-15-17-5-3-4-6-20(17)36-22)26(32)27(33)29(24)10-9-28-11-13-34-14-12-28/h3-8,15-16,24,30,32H,2,9-14H2,1H3/p+1/t24-/m0/s1
InChIKeyGWTXJUUIARYKCQ-DEOSSOPVSA-O
MW493.54 g/mol
LogP2.03
Rot. Bonds8

About (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one

(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one (PubChem CID 6959634) has the molecular formula C27H29N2O7+ and a molecular weight of 493.54 g/mol. Its IUPAC name is (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
PubChem CID6959634
Molecular FormulaC27H29N2O7+
Molecular Weight493.54 g/mol
Exact Mass493.20
IUPAC Name(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
SMILESCCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+]2CCOCC2)ccc1O
InChIInChI=1S/C27H28N2O7/c1-2-35-21-16-18(7-8-19(21)30)24-23(25(31)22-15-17-5-3-4-6-20(17)36-22)26(32)27(33)29(24)10-9-28-11-13-34-14-12-28/h3-8,15-16,24,30,32H,2,9-14H2,1H3/p+1/t24-/m0/s1
InChIKeyGWTXJUUIARYKCQ-DEOSSOPVSA-O
XLogP2.03
TPSA113.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083
(2S)-3-(1-benzofuran-2-carbonyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1033534
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1033510
(2R)-3-(1-benzofuran-2-carbonyl)-2-[4-(dimethylamino)phenyl]-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2H-pyrrol-5-one
CID 6959633
3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-propyl-2H-pyrrol-5-one
CID 108620648
2-ethoxy-4-[3-(furan-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-2-yl]phenolate
CID 4982611
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 108585299
(2S)-2-(3,4-dimethoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 6980522
(2R)-3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-morpholin-4-ium-4-ylpropyl)-2-thiophen-2-yl-2H-pyrrol-5-one
CID 6959629
(2R)-3-(1-benzofuran-2-carbonyl)-1-[2-(dimethylamino)ethyl]-2-(4-ethoxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 28662166
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(6-methyl-1,3-benzothiazol-2-yl)-2H-pyrrol-5-one
CID 1033640

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one?
The IUPAC name of (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) is (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one is CCOc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CC[NH+]2CCOCC2)ccc1O.
What is the InChIKey of (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one?
The InChIKey is GWTXJUUIARYKCQ-DEOSSOPVSA-O. The full InChI is InChI=1S/C27H28N2O7/c1-2-35-21-16-18(7-8-19(21)30)24-23(25(31)22-15-17-5-3-4-6-20(17)36-22)26(32)27(33)29(24)10-9-28-11-13-34-14-12-28/h3-8,15-16,24,30,32H,2,9-14H2,1H3/p+1/t24-/m0/s1.
What are the key properties of (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one?
(2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one has a molecular weight of 493.54 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one is sourced from PubChem (CID 6959634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).