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

C26H27NO7 — CID 44865236

IUPAC1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H27NO7/c1-5-6-12-27-22(15-10-11-17(31-2)19(13-15)33-4)21(24(29)26(27)30)23(28)20-14-16-8-7-9-18(32-3)25(16)34-20/h7-11,13-14,22,29H,5-6,12H2,1-4H3
InChIKeyYIKTYVMQUNLOTE-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.84
Rot. Bonds9

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

1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (PubChem CID 44865236) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
PubChem CID44865236
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Name1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
SMILESCCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H27NO7/c1-5-6-12-27-22(15-10-11-17(31-2)19(13-15)33-4)21(24(29)26(27)30)23(28)20-14-16-8-7-9-18(32-3)25(16)34-20/h7-11,13-14,22,29H,5-6,12H2,1-4H3
InChIKeyYIKTYVMQUNLOTE-UHFFFAOYSA-N
XLogP4.84
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-butyl-4-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108664014
2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxypropyl)-2H-pyrrol-5-one
CID 4866278
4-hydroxy-2-(4-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-pentyl-2H-pyrrol-5-one
CID 108617889
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-(2-methylphenyl)-2H-pyrrol-5-one
CID 108652149
1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108627903
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-pentoxyphenyl)-1-propyl-2H-pyrrol-5-one
CID 108585842
2-(4-butoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyethyl)-2H-pyrrol-5-one
CID 4866241
1-[2-(diethylamino)ethyl]-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 4866406
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-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The IUPAC name of 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one (CID 44865236) is 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-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(OC)c1.
What is the InChIKey of 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
The InChIKey is YIKTYVMQUNLOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-5-6-12-27-22(15-10-11-17(31-2)19(13-15)33-4)21(24(29)26(27)30)23(28)20-14-16-8-7-9-18(32-3)25(16)34-20/h7-11,13-14,22,29H,5-6,12H2,1-4H3.
What are the key properties of 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one?
1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one has a molecular weight of 465.50 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(3,4-dimethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one is sourced from PubChem (CID 44865236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).