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

C27H25N3O7 — CID 4864953

IUPAC4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O
InChIInChI=1S/C27H25N3O7/c1-35-19-6-3-5-17-14-21(37-26(17)19)24(32)22-23(16-7-8-18(31)20(13-16)36-2)30(27(34)25(22)33)11-4-10-29-12-9-28-15-29/h3,5-9,12-15,23,31,33H,4,10-11H2,1-2H3
InChIKeyPONJEQXHUSHDOI-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.02
Rot. Bonds9

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

4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 4864953) has the molecular formula C27H25N3O7 and a molecular weight of 503.51 g/mol. Its IUPAC name is 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID4864953
Molecular FormulaC27H25N3O7
Molecular Weight503.51 g/mol
Exact Mass503.17
IUPAC Name4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCOc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O
InChIInChI=1S/C27H25N3O7/c1-35-19-6-3-5-17-14-21(37-26(17)19)24(32)22-23(16-7-8-18(31)20(13-16)36-2)30(27(34)25(22)33)11-4-10-29-12-9-28-15-29/h3,5-9,12-15,23,31,33H,4,10-11H2,1-2H3
InChIKeyPONJEQXHUSHDOI-UHFFFAOYSA-N
XLogP4.02
TPSA127.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3,4-diethoxyphenyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4864974
(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
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866406
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278
1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108664014
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889
(2S)-1-[2-(diethylamino)ethyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 28748115
3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-methoxy-4-propoxyphenyl)-2H-pyrrol-5-one
CID 4637842
1-[3-(diethylamino)propyl]-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 3474986

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 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) is 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is COc1cc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C(O)C(=O)N2CCCn2ccnc2)ccc1O.
What is the InChIKey of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is PONJEQXHUSHDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O7/c1-35-19-6-3-5-17-14-21(37-26(17)19)24(32)22-23(16-7-8-18(31)20(13-16)36-2)30(27(34)25(22)33)11-4-10-29-12-9-28-15-29/h3,5-9,12-15,23,31,33H,4,10-11H2,1-2H3.
What are the key properties of 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 503.51 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(3-imidazol-1-ylpropyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 4864953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).