3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate

C27H28N2O7 — CID 4567686

IUPAC3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CC[NH+]2CCOCC2)c1
InChIInChI=1S/C27H28N2O7/c1-33-19-7-3-5-17(15-19)23-22(24(30)21-16-18-6-4-8-20(34-2)26(18)36-21)25(31)27(32)29(23)10-9-28-11-13-35-14-12-28/h3-8,15-16,23,31H,9-14H2,1-2H3
InChIKeyBHTVAMKDMOYLDU-UHFFFAOYSA-N
MW492.53 g/mol
LogP0.75
Rot. Bonds8

About 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate

3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 4567686) has the molecular formula C27H28N2O7 and a molecular weight of 492.53 g/mol. Its IUPAC name is 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID4567686
Molecular FormulaC27H28N2O7
Molecular Weight492.53 g/mol
Exact Mass492.19
IUPAC Name3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
SMILESCOc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CC[NH+]2CCOCC2)c1
InChIInChI=1S/C27H28N2O7/c1-33-19-7-3-5-17(15-19)23-22(24(30)21-16-18-6-4-8-20(34-2)26(18)36-21)25(31)27(32)29(23)10-9-28-11-13-35-14-12-28/h3-8,15-16,23,31H,9-14H2,1-2H3
InChIKeyBHTVAMKDMOYLDU-UHFFFAOYSA-N
XLogP0.75
TPSA105.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2-(4-propan-2-ylphenyl)-2H-pyrrol-4-olate
CID 4224782
2-(3-methoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-3-(thiophene-2-carbonyl)-2H-pyrrol-4-olate
CID 4238254
(2R)-3-(furan-2-carbonyl)-4-hydroxy-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-2H-pyrrol-5-one
CID 7371697
3-(furan-2-carbonyl)-2-(4-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate
CID 3380297
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-4-olate
CID 4561608
3-(1-benzofuran-2-carbonyl)-2-(2,5-dimethoxyphenyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 3944046
1-[3-(dimethylazaniumyl)propyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3888618
4-[[4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]methyl]benzoic acid
CID 108689581
1-[2-(diethylazaniumyl)ethyl]-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 5116369
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-[(3-propan-2-yloxyphenyl)methyl]-2H-pyrrol-5-one
CID 108699982
3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(2-morpholin-4-ium-4-ylethyl)-2-(3-nitrophenyl)-5-oxo-2H-pyrrol-4-olate
CID 3989692
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]-2-phenyl-2H-pyrrol-5-one
CID 108599258

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate (CID 4567686) is 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate is COc1cccc(C2C(C(=O)c3cc4cccc(OC)c4o3)=C([O-])C(=O)N2CC[NH+]2CCOCC2)c1.
What is the InChIKey of 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is BHTVAMKDMOYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O7/c1-33-19-7-3-5-17(15-19)23-22(24(30)21-16-18-6-4-8-20(34-2)26(18)36-21)25(31)27(32)29(23)10-9-28-11-13-35-14-12-28/h3-8,15-16,23,31H,9-14H2,1-2H3.
What are the key properties of 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate?
3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 492.53 g/mol, XLogP of 0.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)-1-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 4567686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).