(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

C27H25N3O6 — CID 1033510

IUPAC(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O
InChIInChI=1S/C27H25N3O6/c1-2-35-21-15-18(8-9-19(21)31)24-23(25(32)22-14-17-6-3-4-7-20(17)36-22)26(33)27(34)30(24)12-5-11-29-13-10-28-16-29/h3-4,6-10,13-16,24,31,33H,2,5,11-12H2,1H3/t24-/m1/s1
InChIKeyTZGQXHHIIUNGII-XMMPIXPASA-N
MW487.51 g/mol
LogP4.40
Rot. Bonds9

About (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one

(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (PubChem CID 1033510) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
PubChem CID1033510
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
SMILESCCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O
InChIInChI=1S/C27H25N3O6/c1-2-35-21-15-18(8-9-19(21)31)24-23(25(32)22-14-17-6-3-4-7-20(17)36-22)26(33)27(34)30(24)12-5-11-29-13-10-28-16-29/h3-4,6-10,13-16,24,31,33H,2,5,11-12H2,1H3/t24-/m1/s1
InChIKeyTZGQXHHIIUNGII-XMMPIXPASA-N
XLogP4.40
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(1-benzofuran-2-carbonyl)-2-(4-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 3274347
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864974
3-(1-benzofuran-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(4-iodophenyl)-2H-pyrrol-5-one
CID 3274357
3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 5156083
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864953
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3425865
2-(4-butoxy-3-ethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(5-methylfuran-2-carbonyl)-2H-pyrrol-5-one
CID 3427926
2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 3396730
(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
1-butyl-3-(5-chloro-1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-2H-pyrrol-5-one
CID 108620564
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3794945
(2S)-3-(1-benzofuran-2-carbonyl)-2-(4-ethoxy-3-methoxyphenyl)-4-hydroxy-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 1033534

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The IUPAC name of (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one (CID 1033510) is (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is CCOc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O.
What is the InChIKey of (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
The InChIKey is TZGQXHHIIUNGII-XMMPIXPASA-N. The full InChI is InChI=1S/C27H25N3O6/c1-2-35-21-15-18(8-9-19(21)31)24-23(25(32)22-14-17-6-3-4-7-20(17)36-22)26(33)27(34)30(24)12-5-11-29-13-10-28-16-29/h3-4,6-10,13-16,24,31,33H,2,5,11-12H2,1H3/t24-/m1/s1.
What are the key properties of (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one?
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one has a molecular weight of 487.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 1033510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).