2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

C30H31N3O7 — CID 4864974

IUPAC2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC
InChIInChI=1S/C30H31N3O7/c1-4-38-21-11-10-19(16-23(21)39-5-2)26-25(27(34)24-17-20-8-6-9-22(37-3)29(20)40-24)28(35)30(36)33(26)14-7-13-32-15-12-31-18-32/h6,8-12,15-18,26,35H,4-5,7,13-14H2,1-3H3
InChIKeyIQLOFNHJLBIBBN-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.10
Rot. Bonds12

About 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one

2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864974) has the molecular formula C30H31N3O7 and a molecular weight of 545.59 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4864974
Molecular FormulaC30H31N3O7
Molecular Weight545.59 g/mol
Exact Mass545.22
IUPAC Name2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC
InChIInChI=1S/C30H31N3O7/c1-4-38-21-11-10-19(16-23(21)39-5-2)26-25(27(34)24-17-20-8-6-9-22(37-3)29(20)40-24)28(35)30(36)33(26)14-7-13-32-15-12-31-18-32/h6,8-12,15-18,26,35H,4-5,7,13-14H2,1-3H3
InChIKeyIQLOFNHJLBIBBN-UHFFFAOYSA-N
XLogP5.10
TPSA116.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
(2S)-2-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 1289058
4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-phenoxyphenyl)-2H-pyrrol-5-one
CID 4864952
(2R)-3-(1-benzofuran-2-carbonyl)-2-(3-ethoxy-4-hydroxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 1033510
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-phenylmethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866309
1-[3-(diethylamino)propyl]-2-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4730177
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(thiophene-2-carbonyl)-2H-pyrrol-5-one
CID 3794945
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
2-(3-ethoxy-4-prop-2-enoxyphenyl)-3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2H-pyrrol-5-one
CID 3396730

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 4864974) is 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCOc1ccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1OCC.
What is the InChIKey of 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is IQLOFNHJLBIBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O7/c1-4-38-21-11-10-19(16-23(21)39-5-2)26-25(27(34)24-17-20-8-6-9-22(37-3)29(20)40-24)28(35)30(36)33(26)14-7-13-32-15-12-31-18-32/h6,8-12,15-18,26,35H,4-5,7,13-14H2,1-3H3.
What are the key properties of 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 545.59 g/mol, XLogP of 5.10, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).