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

C30H27NO7 — CID 108677874

IUPAC1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccccc2)cc1OCC
InChIInChI=1S/C30H27NO7/c1-4-36-21-15-14-20(17-23(21)37-5-2)31-26(18-10-7-6-8-11-18)25(28(33)30(31)34)27(32)24-16-19-12-9-13-22(35-3)29(19)38-24/h6-17,26,33H,4-5H2,1-3H3
InChIKeyRLAKTTOYZZPUQM-UHFFFAOYSA-N
MW513.55 g/mol
LogP6.02
Rot. Bonds9

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

1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one (PubChem CID 108677874) has the molecular formula C30H27NO7 and a molecular weight of 513.55 g/mol. Its IUPAC name is 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
PubChem CID108677874
Molecular FormulaC30H27NO7
Molecular Weight513.55 g/mol
Exact Mass513.18
IUPAC Name1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
SMILESCCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccccc2)cc1OCC
InChIInChI=1S/C30H27NO7/c1-4-36-21-15-14-20(17-23(21)37-5-2)31-26(18-10-7-6-8-11-18)25(28(33)30(31)34)27(32)24-16-19-12-9-13-22(35-3)29(19)38-24/h6-17,26,33H,4-5H2,1-3H3
InChIKeyRLAKTTOYZZPUQM-UHFFFAOYSA-N
XLogP6.02
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108597796
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677875
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 108703909
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-methoxyphenyl)-2H-pyrrol-5-one
CID 108703561
1-(4-fluorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638141
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(2-methoxyphenyl)-2H-pyrrol-5-one
CID 108704431
1-(3,5-dimethylphenyl)-2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108703735
2-(4-ethylphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-phenyl-2H-pyrrol-5-one
CID 108649237
3-(5-bromo-1-benzofuran-2-carbonyl)-1-(3,4-diethoxyphenyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108677876
1-(3,4-difluorophenyl)-2-(3-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108675873
4-hydroxy-1-(2-hydroxyphenyl)-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one
CID 108638487
2-(4-tert-butylphenyl)-1-(4-ethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2H-pyrrol-5-one
CID 108718320

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one?
The IUPAC name of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one (CID 108677874) is 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one is CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3cc4cccc(OC)c4o3)C2c2ccccc2)cc1OCC.
What is the InChIKey of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one?
The InChIKey is RLAKTTOYZZPUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27NO7/c1-4-36-21-15-14-20(17-23(21)37-5-2)31-26(18-10-7-6-8-11-18)25(28(33)30(31)34)27(32)24-16-19-12-9-13-22(35-3)29(19)38-24/h6-17,26,33H,4-5H2,1-3H3.
What are the key properties of 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one?
1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one has a molecular weight of 513.55 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-diethoxyphenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 108677874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).