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

C25H25NO7 — CID 108664014

IUPAC1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C25H25NO7/c1-4-5-11-26-21(14-9-10-17(31-2)16(27)12-14)20(23(29)25(26)30)22(28)19-13-15-7-6-8-18(32-3)24(15)33-19/h6-10,12-13,21,27,29H,4-5,11H2,1-3H3
InChIKeyFDELXCKVTJAEAM-UHFFFAOYSA-N
MW451.48 g/mol
LogP4.53
Rot. Bonds8

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

1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 108664014) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID108664014
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OC)c(O)c1
InChIInChI=1S/C25H25NO7/c1-4-5-11-26-21(14-9-10-17(31-2)16(27)12-14)20(23(29)25(26)30)22(28)19-13-15-7-6-8-18(32-3)24(15)33-19/h6-10,12-13,21,27,29H,4-5,11H2,1-3H3
InChIKeyFDELXCKVTJAEAM-UHFFFAOYSA-N
XLogP4.53
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 44865236
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278
3-(5-bromo-1-benzofuran-2-carbonyl)-1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2H-pyrrol-5-one
CID 108664016
2-(furan-2-yl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108656835
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627903
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
CID 108652149
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)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108585842
2-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-propyl-2H-pyrrol-5-one
CID 108635777
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108628077
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 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 108664014) is 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OC)c(O)c1.
What is the InChIKey of 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is FDELXCKVTJAEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO7/c1-4-5-11-26-21(14-9-10-17(31-2)16(27)12-14)20(23(29)25(26)30)22(28)19-13-15-7-6-8-18(32-3)24(15)33-19/h6-10,12-13,21,27,29H,4-5,11H2,1-3H3.
What are the key properties of 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 451.48 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108664014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).